4-[(8aS)-2-[1-(1-aminocyclopentanecarbonyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

C37H45N3O4 — CID 139312996

About 4-[(8aS)-2-[1-(1-aminocyclopentanecarbonyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

4-[(8aS)-2-[1-(1-aminocyclopentanecarbonyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 139312996) has the molecular formula C37H45N3O4 and a molecular weight of 595.78 g/mol. Its IUPAC name is 4-[(8aS)-2-[1-(1-aminocyclopentanecarbonyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(8aS)-2-[1-(1-aminocyclopentanecarbonyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
• PubChem CID: 139312996
• Molecular Formula: C37H45N3O4
• Molecular Weight: 595.78 g/mol
• Exact Mass: 595.34
• IUPAC Name: 4-[(8aS)-2-[1-(1-aminocyclopentanecarbonyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
• SMILES: CC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)C3(c4ccccc4)CCN(C(=O)C4(N)CCCC4)CC3)CC=C12
• InChI: InChI=1S/C37H45N3O4/c1-34(2)29(26-11-13-27(14-12-26)31(41)42)15-19-35(3)25-40(22-16-30(34)35)32(43)36(28-9-5-4-6-10-28)20-23-39(24-21-36)33(44)37(38)17-7-8-18-37/h4-6,9-16H,7-8,17-25,38H2,1-3H3,(H,41,42)/t35-/m1/s1
• InChIKey: TVBATPWXIITJDH-PGUFJCEWSA-N
• XLogP: 5.80
• TPSA: 103.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.78
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-2-[1-(1-aminocyclopentanecarbonyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

The IUPAC name of 4-[(8aS)-2-[1-(1-aminocyclopentanecarbonyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 139312996) is 4-[(8aS)-2-[1-(1-aminocyclopentanecarbonyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

What is the SMILES notation for 4-[(8aS)-2-[1-(1-aminocyclopentanecarbonyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

The canonical SMILES for 4-[(8aS)-2-[1-(1-aminocyclopentanecarbonyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is CC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)C3(c4ccccc4)CCN(C(=O)C4(N)CCCC4)CC3)CC=C12.

What is the InChIKey of 4-[(8aS)-2-[1-(1-aminocyclopentanecarbonyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

The InChIKey is TVBATPWXIITJDH-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H45N3O4/c1-34(2)29(26-11-13-27(14-12-26)31(41)42)15-19-35(3)25-40(22-16-30(34)35)32(43)36(28-9-5-4-6-10-28)20-23-39(24-21-36)33(44)37(38)17-7-8-18-37/h4-6,9-16H,7-8,17-25,38H2,1-3H3,(H,41,42)/t35-/m1/s1.

What are the key properties of 4-[(8aS)-2-[1-(1-aminocyclopentanecarbonyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

4-[(8aS)-2-[1-(1-aminocyclopentanecarbonyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 595.78 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8aS)-2-[1-(1-aminocyclopentanecarbonyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 139312996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).