4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoic acid;4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide;methyl 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoate;pyridin-2-ylmethanamine;sulfane

C76H79N7O8S6 — CID 158875409

IUPAC4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoic acid;4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide;methyl 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoate;pyridin-2-ylmethanamine;sulfane
SMILESCOC(=O)c1ccc([C@H]2C[C@@H]2C(=O)Cc2ccc3cnccc3c2)cc1.NCc1ccccn1.O=C(NCc1ccccn1)c1ccc([C@H]2C[C@@H]2C(=O)Cc2ccc3cnccc3c2)cc1.O=C(O)c1ccc([C@H]2C[C@@H]2C(=O)Cc2ccc3cnccc3c2)cc1.S.S.S.S.S.S
InChIInChI=1S/C27H23N3O2.C22H19NO3.C21H17NO3.C6H8N2.6H2S/c31-26(14-18-4-5-22-16-28-12-10-21(22)13-18)25-15-24(25)19-6-8-20(9-7-19)27(32)30-17-23-3-1-2-11-29-23;1-26-22(25)16-6-4-15(5-7-16)19-12-20(19)21(24)11-14-2-3-18-13-23-9-8-17(18)10-14;23-20(10-13-1-2-17-12-22-8-7-16(17)9-13)19-11-18(19)14-3-5-15(6-4-14)21(24)25;7-5-6-3-1-2-4-8-6;;;;;;/h1-13,16,24-25H,14-15,17H2,(H,30,32);2-10,13,19-20H,11-12H2,1H3;1-9,12,18-19H,10-11H2,(H,24,25);1-4H,5,7H2;6*1H2/t24-,25+;19-,20+;18-,19+;;;;;;;/m111......./s1
InChIKeyJCJFNSMEMRJIHN-JLQZWRSYSA-N
MW1410.91 g/mol
LogP13.48
Rot. Bonds18

About 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoic acid;4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide;methyl 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoate;pyridin-2-ylmethanamine;sulfane

4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoic acid;4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide;methyl 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoate;pyridin-2-ylmethanamine;sulfane (PubChem CID 158875409) has the molecular formula C76H79N7O8S6 and a molecular weight of 1410.91 g/mol. Its IUPAC name is 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoic acid;4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide;methyl 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoate;pyridin-2-ylmethanamine;sulfane.

Molecular Properties

Compound Name4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoic acid;4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide;methyl 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoate;pyridin-2-ylmethanamine;sulfane
PubChem CID158875409
Molecular FormulaC76H79N7O8S6
Molecular Weight1410.91 g/mol
Exact Mass1409.43
IUPAC Name4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoic acid;4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide;methyl 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoate;pyridin-2-ylmethanamine;sulfane
SMILESCOC(=O)c1ccc([C@H]2C[C@@H]2C(=O)Cc2ccc3cnccc3c2)cc1.NCc1ccccn1.O=C(NCc1ccccn1)c1ccc([C@H]2C[C@@H]2C(=O)Cc2ccc3cnccc3c2)cc1.O=C(O)c1ccc([C@H]2C[C@@H]2C(=O)Cc2ccc3cnccc3c2)cc1.S.S.S.S.S.S
InChIInChI=1S/C27H23N3O2.C22H19NO3.C21H17NO3.C6H8N2.6H2S/c31-26(14-18-4-5-22-16-28-12-10-21(22)13-18)25-15-24(25)19-6-8-20(9-7-19)27(32)30-17-23-3-1-2-11-29-23;1-26-22(25)16-6-4-15(5-7-16)19-12-20(19)21(24)11-14-2-3-18-13-23-9-8-17(18)10-14;23-20(10-13-1-2-17-12-22-8-7-16(17)9-13)19-11-18(19)14-3-5-15(6-4-14)21(24)25;7-5-6-3-1-2-4-8-6;;;;;;/h1-13,16,24-25H,14-15,17H2,(H,30,32);2-10,13,19-20H,11-12H2,1H3;1-9,12,18-19H,10-11H2,(H,24,25);1-4H,5,7H2;6*1H2/t24-,25+;19-,20+;18-,19+;;;;;;;/m111......./s1
InChIKeyJCJFNSMEMRJIHN-JLQZWRSYSA-N
XLogP13.48
TPSA234.38 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001410.91
LogP ≤ 513.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoic acid;4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide;methyl 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoate;pyridin-2-ylmethanamine;sulfane with MolForge

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Related Compounds

US10568876, Example 135
CID 118917890
US10568876, Example 94
CID 118918070
CID 157221941
CID 157221941
ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4-methyl-6-(1-methylcyclopropyl)-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4-methyl-6-prop-1-en-2-yl-8-(trifluoromethyl)quinoline-2-carboxylate;4-methyl-6-(1-methylcyclopropyl)-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;4-methyl-6-(1-methylcyclopropyl)-8-(trifluoromethyl)quinoline-2-carboxylic acid
CID 157275795
6-cyclopropyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid;ethyl 6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate
CID 158227029
6-acetyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-acetyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid;ethyl 6-acetyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4-methyl-6-prop-1-en-2-yl-8-(trifluoromethyl)quinoline-2-carboxylate
CID 159603872
6-(2,2-difluorocyclopropyl)-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid;ethyl 6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 6-ethenyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate
CID 160238474
Hexakis(pyridine);15,31,33,35-tetrakis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6,9,12,19,22,25,28-octaoxatricyclo[28.2.2.214,17]hexatriaconta-1(32),14,16,30,33,35-hexaene-2,13,18,29-tetrone
CID 139125636
methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 118917891
methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate
CID 118917893
methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 118917923
methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate
CID 118917926

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoic acid;4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide;methyl 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoate;pyridin-2-ylmethanamine;sulfane?
The IUPAC name of 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoic acid;4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide;methyl 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoate;pyridin-2-ylmethanamine;sulfane (CID 158875409) is 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoic acid;4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide;methyl 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoate;pyridin-2-ylmethanamine;sulfane.
What is the SMILES notation for 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoic acid;4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide;methyl 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoate;pyridin-2-ylmethanamine;sulfane?
The canonical SMILES for 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoic acid;4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide;methyl 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoate;pyridin-2-ylmethanamine;sulfane is COC(=O)c1ccc([C@H]2C[C@@H]2C(=O)Cc2ccc3cnccc3c2)cc1.NCc1ccccn1.O=C(NCc1ccccn1)c1ccc([C@H]2C[C@@H]2C(=O)Cc2ccc3cnccc3c2)cc1.O=C(O)c1ccc([C@H]2C[C@@H]2C(=O)Cc2ccc3cnccc3c2)cc1.S.S.S.S.S.S.
What is the InChIKey of 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoic acid;4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide;methyl 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoate;pyridin-2-ylmethanamine;sulfane?
The InChIKey is JCJFNSMEMRJIHN-JLQZWRSYSA-N. The full InChI is InChI=1S/C27H23N3O2.C22H19NO3.C21H17NO3.C6H8N2.6H2S/c31-26(14-18-4-5-22-16-28-12-10-21(22)13-18)25-15-24(25)19-6-8-20(9-7-19)27(32)30-17-23-3-1-2-11-29-23;1-26-22(25)16-6-4-15(5-7-16)19-12-20(19)21(24)11-14-2-3-18-13-23-9-8-17(18)10-14;23-20(10-13-1-2-17-12-22-8-7-16(17)9-13)19-11-18(19)14-3-5-15(6-4-14)21(24)25;7-5-6-3-1-2-4-8-6;;;;;;/h1-13,16,24-25H,14-15,17H2,(H,30,32);2-10,13,19-20H,11-12H2,1H3;1-9,12,18-19H,10-11H2,(H,24,25);1-4H,5,7H2;6*1H2/t24-,25+;19-,20+;18-,19+;;;;;;;/m111......./s1.
What are the key properties of 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoic acid;4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide;methyl 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoate;pyridin-2-ylmethanamine;sulfane?
4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoic acid;4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide;methyl 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoate;pyridin-2-ylmethanamine;sulfane has a molecular weight of 1410.91 g/mol, XLogP of 13.48, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoic acid;4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-2-ylmethyl)benzamide;methyl 4-[(1S,2S)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzoate;pyridin-2-ylmethanamine;sulfane is sourced from PubChem (CID 158875409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).