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

C32H32N2O4 — CID 130449086

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

3-[2-(1-methylcyclopropanecarbonyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (PubChem CID 130449086) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-[2-(1-methylcyclopropanecarbonyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-(1-methylcyclopropanecarbonyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
• PubChem CID: 130449086
• Molecular Formula: C32H32N2O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.24
• IUPAC Name: 3-[2-(1-methylcyclopropanecarbonyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
• SMILES: CC1(C(=O)N2CCc3c(-c4cccc(C(=O)O)c4)ccc(CNC(=O)[C@H]4C[C@H]4c4ccccc4)c3C2)CC1
• InChI: InChI=1S/C32H32N2O4/c1-32(13-14-32)31(38)34-15-12-25-24(21-8-5-9-22(16-21)30(36)37)11-10-23(28(25)19-34)18-33-29(35)27-17-26(27)20-6-3-2-4-7-20/h2-11,16,26-27H,12-15,17-19H2,1H3,(H,33,35)(H,36,37)/t26-,27-/m0/s1
• InChIKey: RWZUPIDSUAGJAB-SVBPBHIXSA-N
• XLogP: 5.16
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylcyclopropanecarbonyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?

The IUPAC name of 3-[2-(1-methylcyclopropanecarbonyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (CID 130449086) is 3-[2-(1-methylcyclopropanecarbonyl)-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-methylcyclopropanecarbonyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?

The canonical SMILES for 3-[2-(1-methylcyclopropanecarbonyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is CC1(C(=O)N2CCc3c(-c4cccc(C(=O)O)c4)ccc(CNC(=O)[C@H]4C[C@H]4c4ccccc4)c3C2)CC1.

What is the InChIKey of 3-[2-(1-methylcyclopropanecarbonyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?

The InChIKey is RWZUPIDSUAGJAB-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-32(13-14-32)31(38)34-15-12-25-24(21-8-5-9-22(16-21)30(36)37)11-10-23(28(25)19-34)18-33-29(35)27-17-26(27)20-6-3-2-4-7-20/h2-11,16,26-27H,12-15,17-19H2,1H3,(H,33,35)(H,36,37)/t26-,27-/m0/s1.

What are the key properties of 3-[2-(1-methylcyclopropanecarbonyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?

3-[2-(1-methylcyclopropanecarbonyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid has a molecular weight of 508.62 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1-methylcyclopropanecarbonyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is sourced from PubChem (CID 130449086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).