lithium;5-but-3-enyl-1H-pyrazole;(2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid;bis((2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30)-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[2-(3-bromophenyl)-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide

C213H278BrLiN38O25 — CID 161246349

IUPAClithium;5-but-3-enyl-1H-pyrazole;(2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid;bis((2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30)-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[2-(3-bromophenyl)-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide
SMILESC=CCCc1ccn(-c2cccc(-c3cc4nc(C)c([C@H](OC(C)(C)C)C(=O)OC)c(N5CCC(C)(OCC=C)CC5)n4n3)c2)n1.C=CCCc1ccn[nH]1.C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OC)c(C)nc3cc(-c4cccc(Br)c4)nn23)CC1.CN[C@@H]1CCCC[C@H]1NC.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCC=CCCc1ccn(n1)-c1cccc-3c1.Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCC=CCCc1ccn(n1)-c1cccc-3c1.Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCCCc1ccn(n1)-c1cccc-3c1.Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCCCc1ccn(n1)-c1cccc-3c1.[Li+].[OH-]
InChIInChI=1S/C36H46N6O4.C34H42N6O4.2C33H42N6O4.C33H40N6O4.C29H37BrN4O4.C8H18N2.C7H10N2.Li.H2O/c1-9-11-14-27-16-19-41(38-27)28-15-12-13-26(23-28)29-24-30-37-25(3)31(32(34(43)44-8)46-35(4,5)6)33(42(30)39-29)40-20-17-36(7,18-21-40)45-22-10-2;1-23-29(30(32(41)42-6)44-33(2,3)4)31-38-18-15-34(5,16-19-38)43-20-9-7-8-12-25-14-17-39(36-25)26-13-10-11-24(21-26)27-22-28(35-23)40(31)37-27;3*1-22-28(29(31(40)41)43-32(2,3)4)30-37-17-14-33(5,15-18-37)42-19-8-6-7-11-24-13-16-38(35-24)25-12-9-10-23(20-25)26-21-27(34-22)39(30)36-26;1-8-16-37-29(6)12-14-33(15-13-29)26-24(25(27(35)36-7)38-28(3,4)5)19(2)31-23-18-22(32-34(23)26)20-10-9-11-21(30)17-20;1-9-7-5-3-4-6-8(7)10-2;1-2-3-4-7-5-6-8-9-7;;/h9-10,12-13,15-16,19,23-24,32H,1-2,11,14,17-18,20-22H2,3-8H3;7,9-11,13-14,17,21-22,30H,8,12,15-16,18-20H2,1-6H3;2*9-10,12-13,16,20-21,29H,6-8,11,14-15,17-19H2,1-5H3,(H,40,41);6,8-10,12-13,16,20-21,29H,7,11,14-15,17-19H2,1-5H3,(H,40,41);8-11,17-18,25H,1,12-16H2,2-7H3;7-10H,3-6H2,1-2H3;2,5-6H,1,3-4H2,(H,8,9);;1H2/q;;;;;;;;+1;/p-1/t32-;30-;3*29-;25-;7-,8-;;;/m0000001.../s1
InChIKeyVAROUARYMZTCGH-YBVSGSIUSA-M
MW3857.65 g/mol
LogP35.12
Rot. Bonds37

About lithium;5-but-3-enyl-1H-pyrazole;(2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid;bis((2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30)-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[2-(3-bromophenyl)-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide

lithium;5-but-3-enyl-1H-pyrazole;(2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid;bis((2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30)-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[2-(3-bromophenyl)-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide (PubChem CID 161246349) has the molecular formula C213H278BrLiN38O25 and a molecular weight of 3857.65 g/mol. Its IUPAC name is lithium;5-but-3-enyl-1H-pyrazole;(2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid;bis((2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30)-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[2-(3-bromophenyl)-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide.

Molecular Properties

Compound Namelithium;5-but-3-enyl-1H-pyrazole;(2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid;bis((2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30)-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[2-(3-bromophenyl)-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide
PubChem CID161246349
Molecular FormulaC213H278BrLiN38O25
Molecular Weight3857.65 g/mol
Exact Mass3854.10
IUPAC Namelithium;5-but-3-enyl-1H-pyrazole;(2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid;bis((2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30)-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[2-(3-bromophenyl)-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide
SMILESC=CCCc1ccn(-c2cccc(-c3cc4nc(C)c([C@H](OC(C)(C)C)C(=O)OC)c(N5CCC(C)(OCC=C)CC5)n4n3)c2)n1.C=CCCc1ccn[nH]1.C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OC)c(C)nc3cc(-c4cccc(Br)c4)nn23)CC1.CN[C@@H]1CCCC[C@H]1NC.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCC=CCCc1ccn(n1)-c1cccc-3c1.Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCC=CCCc1ccn(n1)-c1cccc-3c1.Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCCCc1ccn(n1)-c1cccc-3c1.Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCCCc1ccn(n1)-c1cccc-3c1.[Li+].[OH-]
InChIInChI=1S/C36H46N6O4.C34H42N6O4.2C33H42N6O4.C33H40N6O4.C29H37BrN4O4.C8H18N2.C7H10N2.Li.H2O/c1-9-11-14-27-16-19-41(38-27)28-15-12-13-26(23-28)29-24-30-37-25(3)31(32(34(43)44-8)46-35(4,5)6)33(42(30)39-29)40-20-17-36(7,18-21-40)45-22-10-2;1-23-29(30(32(41)42-6)44-33(2,3)4)31-38-18-15-34(5,16-19-38)43-20-9-7-8-12-25-14-17-39(36-25)26-13-10-11-24(21-26)27-22-28(35-23)40(31)37-27;3*1-22-28(29(31(40)41)43-32(2,3)4)30-37-17-14-33(5,15-18-37)42-19-8-6-7-11-24-13-16-38(35-24)25-12-9-10-23(20-25)26-21-27(34-22)39(30)36-26;1-8-16-37-29(6)12-14-33(15-13-29)26-24(25(27(35)36-7)38-28(3,4)5)19(2)31-23-18-22(32-34(23)26)20-10-9-11-21(30)17-20;1-9-7-5-3-4-6-8(7)10-2;1-2-3-4-7-5-6-8-9-7;;/h9-10,12-13,15-16,19,23-24,32H,1-2,11,14,17-18,20-22H2,3-8H3;7,9-11,13-14,17,21-22,30H,8,12,15-16,18-20H2,1-6H3;2*9-10,12-13,16,20-21,29H,6-8,11,14-15,17-19H2,1-5H3,(H,40,41);6,8-10,12-13,16,20-21,29H,7,11,14-15,17-19H2,1-5H3,(H,40,41);8-11,17-18,25H,1,12-16H2,2-7H3;7-10H,3-6H2,1-2H3;2,5-6H,1,3-4H2,(H,8,9);;1H2/q;;;;;;;;+1;/p-1/t32-;30-;3*29-;25-;7-,8-;;;/m0000001.../s1
InChIKeyVAROUARYMZTCGH-YBVSGSIUSA-M
XLogP35.12
TPSA673.98 Ų
H-Bond Donors6
H-Bond Acceptors59
Rotatable Bonds37
Heavy Atoms278
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003857.65
LogP ≤ 535.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1059

Analyze lithium;5-but-3-enyl-1H-pyrazole;(2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid;bis((2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30)-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[2-(3-bromophenyl)-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;5-but-3-enyl-1H-pyrazole;(2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid;bis((2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30)-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[2-(3-bromophenyl)-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide?
The IUPAC name of lithium;5-but-3-enyl-1H-pyrazole;(2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid;bis((2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30)-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[2-(3-bromophenyl)-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide (CID 161246349) is lithium;5-but-3-enyl-1H-pyrazole;(2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid;bis((2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30)-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[2-(3-bromophenyl)-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide.
What is the SMILES notation for lithium;5-but-3-enyl-1H-pyrazole;(2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid;bis((2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30)-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[2-(3-bromophenyl)-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide?
The canonical SMILES for lithium;5-but-3-enyl-1H-pyrazole;(2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid;bis((2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30)-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[2-(3-bromophenyl)-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide is C=CCCc1ccn(-c2cccc(-c3cc4nc(C)c([C@H](OC(C)(C)C)C(=O)OC)c(N5CCC(C)(OCC=C)CC5)n4n3)c2)n1.C=CCCc1ccn[nH]1.C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OC)c(C)nc3cc(-c4cccc(Br)c4)nn23)CC1.CN[C@@H]1CCCC[C@H]1NC.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCC=CCCc1ccn(n1)-c1cccc-3c1.Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCC=CCCc1ccn(n1)-c1cccc-3c1.Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCCCc1ccn(n1)-c1cccc-3c1.Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCCCc1ccn(n1)-c1cccc-3c1.[Li+].[OH-].
What is the InChIKey of lithium;5-but-3-enyl-1H-pyrazole;(2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid;bis((2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30)-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[2-(3-bromophenyl)-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide?
The InChIKey is VAROUARYMZTCGH-YBVSGSIUSA-M. The full InChI is InChI=1S/C36H46N6O4.C34H42N6O4.2C33H42N6O4.C33H40N6O4.C29H37BrN4O4.C8H18N2.C7H10N2.Li.H2O/c1-9-11-14-27-16-19-41(38-27)28-15-12-13-26(23-28)29-24-30-37-25(3)31(32(34(43)44-8)46-35(4,5)6)33(42(30)39-29)40-20-17-36(7,18-21-40)45-22-10-2;1-23-29(30(32(41)42-6)44-33(2,3)4)31-38-18-15-34(5,16-19-38)43-20-9-7-8-12-25-14-17-39(36-25)26-13-10-11-24(21-26)27-22-28(35-23)40(31)37-27;3*1-22-28(29(31(40)41)43-32(2,3)4)30-37-17-14-33(5,15-18-37)42-19-8-6-7-11-24-13-16-38(35-24)25-12-9-10-23(20-25)26-21-27(34-22)39(30)36-26;1-8-16-37-29(6)12-14-33(15-13-29)26-24(25(27(35)36-7)38-28(3,4)5)19(2)31-23-18-22(32-34(23)26)20-10-9-11-21(30)17-20;1-9-7-5-3-4-6-8(7)10-2;1-2-3-4-7-5-6-8-9-7;;/h9-10,12-13,15-16,19,23-24,32H,1-2,11,14,17-18,20-22H2,3-8H3;7,9-11,13-14,17,21-22,30H,8,12,15-16,18-20H2,1-6H3;2*9-10,12-13,16,20-21,29H,6-8,11,14-15,17-19H2,1-5H3,(H,40,41);6,8-10,12-13,16,20-21,29H,7,11,14-15,17-19H2,1-5H3,(H,40,41);8-11,17-18,25H,1,12-16H2,2-7H3;7-10H,3-6H2,1-2H3;2,5-6H,1,3-4H2,(H,8,9);;1H2/q;;;;;;;;+1;/p-1/t32-;30-;3*29-;25-;7-,8-;;;/m0000001.../s1.
What are the key properties of lithium;5-but-3-enyl-1H-pyrazole;(2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid;bis((2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30)-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[2-(3-bromophenyl)-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide?
lithium;5-but-3-enyl-1H-pyrazole;(2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid;bis((2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30)-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[2-(3-bromophenyl)-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide has a molecular weight of 3857.65 g/mol, XLogP of 35.12, 37 rotatable bonds, 6 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-but-3-enyl-1H-pyrazole;(2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid;bis((2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30)-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[2-(3-bromophenyl)-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-[3-(3-but-3-enylpyrazol-1-yl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4,25-dimethyl-24-oxa-1,5,7,8,15,30-hexazahexacyclo[23.2.2.16,9.110,14.115,18.02,7]dotriaconta-2,4,6(32),8,10(31),11,13,16,18(30),21-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide is sourced from PubChem (CID 161246349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).