3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid

C37H39N3O3 — CID 130449305

IUPAC3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
SMILESCc1cc(CN2CCc3c(-c4cccc(C(=O)O)c4)ccc(CNC(=O)[C@H]4C[C@H]4c4ccccc4)c3C2)c(C)n1C1CC1
InChIInChI=1S/C37H39N3O3/c1-23-17-29(24(2)40(23)30-12-13-30)21-39-16-15-32-31(26-9-6-10-27(18-26)37(42)43)14-11-28(35(32)22-39)20-38-36(41)34-19-33(34)25-7-4-3-5-8-25/h3-11,14,17-18,30,33-34H,12-13,15-16,19-22H2,1-2H3,(H,38,41)(H,42,43)/t33-,34-/m0/s1
InChIKeyPVXJSOPVSPERCY-HEVIKAOCSA-N
MW573.74 g/mol
LogP6.78
Rot. Bonds9

About 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid

3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (PubChem CID 130449305) has the molecular formula C37H39N3O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
PubChem CID130449305
Molecular FormulaC37H39N3O3
Molecular Weight573.74 g/mol
Exact Mass573.30
IUPAC Name3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
SMILESCc1cc(CN2CCc3c(-c4cccc(C(=O)O)c4)ccc(CNC(=O)[C@H]4C[C@H]4c4ccccc4)c3C2)c(C)n1C1CC1
InChIInChI=1S/C37H39N3O3/c1-23-17-29(24(2)40(23)30-12-13-30)21-39-16-15-32-31(26-9-6-10-27(18-26)37(42)43)14-11-28(35(32)22-39)20-38-36(41)34-19-33(34)25-7-4-3-5-8-25/h3-11,14,17-18,30,33-34H,12-13,15-16,19-22H2,1-2H3,(H,38,41)(H,42,43)/t33-,34-/m0/s1
InChIKeyPVXJSOPVSPERCY-HEVIKAOCSA-N
XLogP6.78
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid with MolForge

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Related Compounds

methyl 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449318
3-[2-[(1,5-dimethylimidazol-4-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449120
3-[2-[(4-fluorophenyl)methyl]-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449154
3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130448769
3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449026
3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130448796
trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 130449224
methyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130448921
3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449034
3-[2-(1-methylcyclopropanecarbonyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449086
3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449142
3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 118917964

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
The IUPAC name of 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (CID 130449305) is 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
The canonical SMILES for 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is Cc1cc(CN2CCc3c(-c4cccc(C(=O)O)c4)ccc(CNC(=O)[C@H]4C[C@H]4c4ccccc4)c3C2)c(C)n1C1CC1.
What is the InChIKey of 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
The InChIKey is PVXJSOPVSPERCY-HEVIKAOCSA-N. The full InChI is InChI=1S/C37H39N3O3/c1-23-17-29(24(2)40(23)30-12-13-30)21-39-16-15-32-31(26-9-6-10-27(18-26)37(42)43)14-11-28(35(32)22-39)20-38-36(41)34-19-33(34)25-7-4-3-5-8-25/h3-11,14,17-18,30,33-34H,12-13,15-16,19-22H2,1-2H3,(H,38,41)(H,42,43)/t33-,34-/m0/s1.
What are the key properties of 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid has a molecular weight of 573.74 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is sourced from PubChem (CID 130449305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).