sodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide

C143H139Cl5N35NaO19 — CID 159136346

IUPACsodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5cccc(Cl)c5n2Cc2cncnc2)n4CCO3)C1.CC(C)(C)OC(=O)N[C@@H]1CCCNC1.COC(=O)c1cc(N)c2c(c1)OCCN2.COC(=O)c1cc2c3c(c1)nc(C1=Cc4cccc(Cl)c4C1Cc1cncnc1)n3CCO2.N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5cccc(Cl)c5n2Cc2cncnc2)n4CCO3)C1.O=C(O)c1cc2c3c(c1)nc(-c1cc4cccc(Cl)c4n1Cc1cncnc1)n3CCO2.O=Cc1cc2cccc(Cl)c2n1Cc1cncnc1.[N-]=NNNN=O.[Na+]
InChIInChI=1S/C33H34ClN7O4.C28H26ClN7O2.C25H19ClN4O3.C23H16ClN5O3.C14H10ClN3O.C10H12N2O3.C10H20N2O2.H2N5O.Na/c1-33(2,3)45-32(43)37-23-7-5-9-39(18-23)31(42)22-12-25-29-27(14-22)44-11-10-40(29)30(38-25)26-13-21-6-4-8-24(34)28(21)41(26)17-20-15-35-19-36-16-20;29-21-5-1-3-18-10-23(36(25(18)21)14-17-12-31-16-32-13-17)27-33-22-9-19(11-24-26(22)35(27)7-8-38-24)28(37)34-6-2-4-20(30)15-34;1-32-25(31)16-9-20-23-21(10-16)33-6-5-30(23)24(29-20)18-8-15-3-2-4-19(26)22(15)17(18)7-14-11-27-13-28-12-14;24-16-3-1-2-14-7-18(29(20(14)16)11-13-9-25-12-26-10-13)22-27-17-6-15(23(30)31)8-19-21(17)28(22)4-5-32-19;15-13-3-1-2-11-4-12(8-19)18(14(11)13)7-10-5-16-9-17-6-10;1-14-10(13)6-4-7(11)9-8(5-6)15-3-2-12-9;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;1-2-3-4-5-6;/h4,6,8,12-16,19,23H,5,7,9-11,17-18H2,1-3H3,(H,37,43);1,3,5,9-13,16,20H,2,4,6-8,14-15,30H2;2-4,8-13,17H,5-7H2,1H3;1-3,6-10,12H,4-5,11H2,(H,30,31);1-6,8-9H,7H2;4-5,12H,2-3,11H2,1H3;8,11H,4-7H2,1-3H3,(H,12,13);(H2-,1,2,3,4,5,6);/q;;;;;;;-1;+1/t23-;20-;;;;;8-;;/m11....1../s1
InChIKeyCMSPNCNLZRIZLH-KPIRTHRESA-N
MW2852.17 g/mol
LogP20.33
Rot. Bonds25

About sodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide

sodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide (PubChem CID 159136346) has the molecular formula C143H139Cl5N35NaO19 and a molecular weight of 2852.17 g/mol. Its IUPAC name is sodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide.

Molecular Properties

Compound Namesodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide
PubChem CID159136346
Molecular FormulaC143H139Cl5N35NaO19
Molecular Weight2852.17 g/mol
Exact Mass2847.93
IUPAC Namesodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5cccc(Cl)c5n2Cc2cncnc2)n4CCO3)C1.CC(C)(C)OC(=O)N[C@@H]1CCCNC1.COC(=O)c1cc(N)c2c(c1)OCCN2.COC(=O)c1cc2c3c(c1)nc(C1=Cc4cccc(Cl)c4C1Cc1cncnc1)n3CCO2.N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5cccc(Cl)c5n2Cc2cncnc2)n4CCO3)C1.O=C(O)c1cc2c3c(c1)nc(-c1cc4cccc(Cl)c4n1Cc1cncnc1)n3CCO2.O=Cc1cc2cccc(Cl)c2n1Cc1cncnc1.[N-]=NNNN=O.[Na+]
InChIInChI=1S/C33H34ClN7O4.C28H26ClN7O2.C25H19ClN4O3.C23H16ClN5O3.C14H10ClN3O.C10H12N2O3.C10H20N2O2.H2N5O.Na/c1-33(2,3)45-32(43)37-23-7-5-9-39(18-23)31(42)22-12-25-29-27(14-22)44-11-10-40(29)30(38-25)26-13-21-6-4-8-24(34)28(21)41(26)17-20-15-35-19-36-16-20;29-21-5-1-3-18-10-23(36(25(18)21)14-17-12-31-16-32-13-17)27-33-22-9-19(11-24-26(22)35(27)7-8-38-24)28(37)34-6-2-4-20(30)15-34;1-32-25(31)16-9-20-23-21(10-16)33-6-5-30(23)24(29-20)18-8-15-3-2-4-19(26)22(15)17(18)7-14-11-27-13-28-12-14;24-16-3-1-2-14-7-18(29(20(14)16)11-13-9-25-12-26-10-13)22-27-17-6-15(23(30)31)8-19-21(17)28(22)4-5-32-19;15-13-3-1-2-11-4-12(8-19)18(14(11)13)7-10-5-16-9-17-6-10;1-14-10(13)6-4-7(11)9-8(5-6)15-3-2-12-9;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;1-2-3-4-5-6;/h4,6,8,12-16,19,23H,5,7,9-11,17-18H2,1-3H3,(H,37,43);1,3,5,9-13,16,20H,2,4,6-8,14-15,30H2;2-4,8-13,17H,5-7H2,1H3;1-3,6-10,12H,4-5,11H2,(H,30,31);1-6,8-9H,7H2;4-5,12H,2-3,11H2,1H3;8,11H,4-7H2,1-3H3,(H,12,13);(H2-,1,2,3,4,5,6);/q;;;;;;;-1;+1/t23-;20-;;;;;8-;;/m11....1../s1
InChIKeyCMSPNCNLZRIZLH-KPIRTHRESA-N
XLogP20.33
TPSA654.55 Ų
H-Bond Donors9
H-Bond Acceptors46
Rotatable Bonds25
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002852.17
LogP ≤ 520.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze sodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide with MolForge

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Related Compounds

bis([(3R)-3-aminopiperidin-1-yl]-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone);tert-butyl N-[(3R)-1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;5-ethylpyrrolo[2,3-b]pyrazine-6-carbaldehyde;3-methoxy-4-(methylamino)-5-nitrobenzoic acid;methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate
CID 162047747
(3-aminopiperidin-1-yl)-[2-[7-chloro-1-(1,4-dihydropyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 174227351
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 138496367
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 138492584
[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(pyrazin-2-ylmethyl)indol-2-yl]imidazo[1,2-a]pyridin-7-yl]methanone;tert-butyl N-[(3R)-1-[3-methyl-2-[1-(pyrazin-2-ylmethyl)indol-2-yl]imidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2-(chloromethyl)pyrazine;ethyl 2-(1H-inden-2-yl)-3-methylimidazo[1,2-a]pyridine-7-carboxylate;ethyl 3-methyl-2-[1-(pyrazin-2-ylmethyl)indol-2-yl]imidazo[1,2-a]pyridine-7-carboxylate;3-methyl-2-[1-(pyrazin-2-ylmethyl)indol-2-yl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 160751892
tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 140927598
(3-aminopiperidin-1-yl)-[2-[5,6-difluoro-1-(2-methoxyethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 174227313
tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 118178622
[(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate
CID 175014032
tert-butyl N-[(3R)-1-[2-(6-ethylfuro[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 139444467
tert-butyl N-[1-[7-methoxy-2-[6-(2-methoxyethyl)thieno[2,3-b]pyrrol-5-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 175104821
tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 175100060

Frequently Asked Questions

What is the IUPAC name of sodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide?
The IUPAC name of sodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide (CID 159136346) is sodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide.
What is the SMILES notation for sodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide?
The canonical SMILES for sodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide is CC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5cccc(Cl)c5n2Cc2cncnc2)n4CCO3)C1.CC(C)(C)OC(=O)N[C@@H]1CCCNC1.COC(=O)c1cc(N)c2c(c1)OCCN2.COC(=O)c1cc2c3c(c1)nc(C1=Cc4cccc(Cl)c4C1Cc1cncnc1)n3CCO2.N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5cccc(Cl)c5n2Cc2cncnc2)n4CCO3)C1.O=C(O)c1cc2c3c(c1)nc(-c1cc4cccc(Cl)c4n1Cc1cncnc1)n3CCO2.O=Cc1cc2cccc(Cl)c2n1Cc1cncnc1.[N-]=NNNN=O.[Na+].
What is the InChIKey of sodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide?
The InChIKey is CMSPNCNLZRIZLH-KPIRTHRESA-N. The full InChI is InChI=1S/C33H34ClN7O4.C28H26ClN7O2.C25H19ClN4O3.C23H16ClN5O3.C14H10ClN3O.C10H12N2O3.C10H20N2O2.H2N5O.Na/c1-33(2,3)45-32(43)37-23-7-5-9-39(18-23)31(42)22-12-25-29-27(14-22)44-11-10-40(29)30(38-25)26-13-21-6-4-8-24(34)28(21)41(26)17-20-15-35-19-36-16-20;29-21-5-1-3-18-10-23(36(25(18)21)14-17-12-31-16-32-13-17)27-33-22-9-19(11-24-26(22)35(27)7-8-38-24)28(37)34-6-2-4-20(30)15-34;1-32-25(31)16-9-20-23-21(10-16)33-6-5-30(23)24(29-20)18-8-15-3-2-4-19(26)22(15)17(18)7-14-11-27-13-28-12-14;24-16-3-1-2-14-7-18(29(20(14)16)11-13-9-25-12-26-10-13)22-27-17-6-15(23(30)31)8-19-21(17)28(22)4-5-32-19;15-13-3-1-2-11-4-12(8-19)18(14(11)13)7-10-5-16-9-17-6-10;1-14-10(13)6-4-7(11)9-8(5-6)15-3-2-12-9;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;1-2-3-4-5-6;/h4,6,8,12-16,19,23H,5,7,9-11,17-18H2,1-3H3,(H,37,43);1,3,5,9-13,16,20H,2,4,6-8,14-15,30H2;2-4,8-13,17H,5-7H2,1H3;1-3,6-10,12H,4-5,11H2,(H,30,31);1-6,8-9H,7H2;4-5,12H,2-3,11H2,1H3;8,11H,4-7H2,1-3H3,(H,12,13);(H2-,1,2,3,4,5,6);/q;;;;;;;-1;+1/t23-;20-;;;;;8-;;/m11....1../s1.
What are the key properties of sodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide?
sodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide has a molecular weight of 2852.17 g/mol, XLogP of 20.33, 25 rotatable bonds, 9 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(3R)-3-aminopiperidin-1-yl]-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;tert-butyl N-[(3R)-1-[2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carbonyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;7-chloro-1-(pyrimidin-5-ylmethyl)indole-2-carbaldehyde;2-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 5-amino-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl 2-[7-chloro-1-(pyrimidin-5-ylmethyl)-1H-inden-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;[(2-oxohydrazinyl)hydrazinylidene]azanide is sourced from PubChem (CID 159136346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).