(1S)-1-[2-amino-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide

C152H158N14O18 — CID 160756139

IUPAC(1S)-1-[2-amino-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide
SMILESC.CC(=O)Nc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc2n1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(NC(=O)c3ccccc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CCC(C)(C)O[C@H](C(=O)O)c1c(C)cc2nc(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CNc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc2n1
InChIInChI=1S/C35H33N3O4.C30H31N3O4.C29H31N3O3.C29H30N2O4.C28H29N3O3.CH4/c1-20-19-26-24(12-14-28(37-26)38-34(40)23-9-7-6-8-10-23)31(29(20)33(21(2)39)42-35(3,4)5)25-11-13-27-30-22(16-18-41-27)15-17-36-32(25)30;1-16-15-22-20(8-10-24(33-22)32-18(3)35)27(25(16)29(17(2)34)37-30(4,5)6)21-7-9-23-26-19(12-14-36-23)11-13-31-28(21)26;1-16-15-21-19(8-10-23(30-6)32-21)26(24(16)28(17(2)33)35-29(3,4)5)20-7-9-22-25-18(12-14-34-22)11-13-31-27(20)25;1-6-29(4,5)35-27(28(32)33)23-16(2)15-21-19(8-7-17(3)31-21)25(23)20-9-10-22-24-18(12-14-34-22)11-13-30-26(20)24;1-15-14-20-18(7-9-22(29)31-20)25(23(15)27(16(2)32)34-28(3,4)5)19-6-8-21-24-17(11-13-33-21)10-12-30-26(19)24;/h6-15,17,19,33H,16,18H2,1-5H3,(H,37,38,40);7-11,13,15,29H,12,14H2,1-6H3,(H,32,33,35);7-11,13,15,28H,12,14H2,1-6H3,(H,30,32);7-11,13,15,27H,6,12,14H2,1-5H3,(H,32,33);6-10,12,14,27H,11,13H2,1-5H3,(H2,29,31);1H4/t33-;29-;28-;2*27-;/m11101./s1
InChIKeyRXLNSTKYFKXXBD-QHFTWJIDSA-N
MW2469.02 g/mol
LogP32.36
Rot. Bonds26

About (1S)-1-[2-amino-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide

(1S)-1-[2-amino-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide (PubChem CID 160756139) has the molecular formula C152H158N14O18 and a molecular weight of 2469.02 g/mol. Its IUPAC name is (1S)-1-[2-amino-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide.

Molecular Properties

Compound Name(1S)-1-[2-amino-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide
PubChem CID160756139
Molecular FormulaC152H158N14O18
Molecular Weight2469.02 g/mol
Exact Mass2467.19
IUPAC Name(1S)-1-[2-amino-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide
SMILESC.CC(=O)Nc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc2n1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(NC(=O)c3ccccc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CCC(C)(C)O[C@H](C(=O)O)c1c(C)cc2nc(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CNc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc2n1
InChIInChI=1S/C35H33N3O4.C30H31N3O4.C29H31N3O3.C29H30N2O4.C28H29N3O3.CH4/c1-20-19-26-24(12-14-28(37-26)38-34(40)23-9-7-6-8-10-23)31(29(20)33(21(2)39)42-35(3,4)5)25-11-13-27-30-22(16-18-41-27)15-17-36-32(25)30;1-16-15-22-20(8-10-24(33-22)32-18(3)35)27(25(16)29(17(2)34)37-30(4,5)6)21-7-9-23-26-19(12-14-36-23)11-13-31-28(21)26;1-16-15-21-19(8-10-23(30-6)32-21)26(24(16)28(17(2)33)35-29(3,4)5)20-7-9-22-25-18(12-14-34-22)11-13-31-27(20)25;1-6-29(4,5)35-27(28(32)33)23-16(2)15-21-19(8-7-17(3)31-21)25(23)20-9-10-22-24-18(12-14-34-22)11-13-30-26(20)24;1-15-14-20-18(7-9-22(29)31-20)25(23(15)27(16(2)32)34-28(3,4)5)19-6-8-21-24-17(11-13-33-21)10-12-30-26(19)24;/h6-15,17,19,33H,16,18H2,1-5H3,(H,37,38,40);7-11,13,15,29H,12,14H2,1-6H3,(H,32,33,35);7-11,13,15,28H,12,14H2,1-6H3,(H,30,32);7-11,13,15,27H,6,12,14H2,1-5H3,(H,32,33);6-10,12,14,27H,11,13H2,1-5H3,(H2,29,31);1H4/t33-;29-;28-;2*27-;/m11101./s1
InChIKeyRXLNSTKYFKXXBD-QHFTWJIDSA-N
XLogP32.36
TPSA423.03 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds26
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002469.02
LogP ≤ 532.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Analyze (1S)-1-[2-amino-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-amino-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide?
The IUPAC name of (1S)-1-[2-amino-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide (CID 160756139) is (1S)-1-[2-amino-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide.
What is the SMILES notation for (1S)-1-[2-amino-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide?
The canonical SMILES for (1S)-1-[2-amino-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide is C.CC(=O)Nc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc2n1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(NC(=O)c3ccccc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CCC(C)(C)O[C@H](C(=O)O)c1c(C)cc2nc(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CNc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc2n1.
What is the InChIKey of (1S)-1-[2-amino-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide?
The InChIKey is RXLNSTKYFKXXBD-QHFTWJIDSA-N. The full InChI is InChI=1S/C35H33N3O4.C30H31N3O4.C29H31N3O3.C29H30N2O4.C28H29N3O3.CH4/c1-20-19-26-24(12-14-28(37-26)38-34(40)23-9-7-6-8-10-23)31(29(20)33(21(2)39)42-35(3,4)5)25-11-13-27-30-22(16-18-41-27)15-17-36-32(25)30;1-16-15-22-20(8-10-24(33-22)32-18(3)35)27(25(16)29(17(2)34)37-30(4,5)6)21-7-9-23-26-19(12-14-36-23)11-13-31-28(21)26;1-16-15-21-19(8-10-23(30-6)32-21)26(24(16)28(17(2)33)35-29(3,4)5)20-7-9-22-25-18(12-14-34-22)11-13-31-27(20)25;1-6-29(4,5)35-27(28(32)33)23-16(2)15-21-19(8-7-17(3)31-21)25(23)20-9-10-22-24-18(12-14-34-22)11-13-30-26(20)24;1-15-14-20-18(7-9-22(29)31-20)25(23(15)27(16(2)32)34-28(3,4)5)19-6-8-21-24-17(11-13-33-21)10-12-30-26(19)24;/h6-15,17,19,33H,16,18H2,1-5H3,(H,37,38,40);7-11,13,15,29H,12,14H2,1-6H3,(H,32,33,35);7-11,13,15,28H,12,14H2,1-6H3,(H,30,32);7-11,13,15,27H,6,12,14H2,1-5H3,(H,32,33);6-10,12,14,27H,11,13H2,1-5H3,(H2,29,31);1H4/t33-;29-;28-;2*27-;/m11101./s1.
What are the key properties of (1S)-1-[2-amino-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide?
(1S)-1-[2-amino-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide has a molecular weight of 2469.02 g/mol, XLogP of 32.36, 26 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-amino-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(2-methylbutan-2-yloxy)acetic acid;methane;(1S)-1-[7-methyl-2-(methylamino)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]benzamide is sourced from PubChem (CID 160756139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).