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

C40H50N2O4 — CID 139311989

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

4-[(8aS)-2-[1-(3-cyclohexylpropanoyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 139311989) has the molecular formula C40H50N2O4 and a molecular weight of 622.85 g/mol. Its IUPAC name is 4-[(8aS)-2-[1-(3-cyclohexylpropanoyl)-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-(3-cyclohexylpropanoyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
• PubChem CID: 139311989
• Molecular Formula: C40H50N2O4
• Molecular Weight: 622.85 g/mol
• Exact Mass: 622.38
• IUPAC Name: 4-[(8aS)-2-[1-(3-cyclohexylpropanoyl)-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)CCC4CCCCC4)CC3)CC=C12
• InChI: InChI=1S/C40H50N2O4/c1-38(2)33(30-15-17-31(18-16-30)36(44)45)20-22-39(3)28-42(25-21-34(38)39)37(46)40(32-12-8-5-9-13-32)23-26-41(27-24-40)35(43)19-14-29-10-6-4-7-11-29/h5,8-9,12-13,15-18,20-21,29H,4,6-7,10-11,14,19,22-28H2,1-3H3,(H,44,45)/t39-/m1/s1
• InChIKey: IIRHTFZHVVKLTA-LDLOPFEMSA-N
• XLogP: 7.89
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.85
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(3-cyclohexylpropanoyl)-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-(3-cyclohexylpropanoyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 139311989) is 4-[(8aS)-2-[1-(3-cyclohexylpropanoyl)-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-(3-cyclohexylpropanoyl)-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-(3-cyclohexylpropanoyl)-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)CCC4CCCCC4)CC3)CC=C12.

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

The InChIKey is IIRHTFZHVVKLTA-LDLOPFEMSA-N. The full InChI is InChI=1S/C40H50N2O4/c1-38(2)33(30-15-17-31(18-16-30)36(44)45)20-22-39(3)28-42(25-21-34(38)39)37(46)40(32-12-8-5-9-13-32)23-26-41(27-24-40)35(43)19-14-29-10-6-4-7-11-29/h5,8-9,12-13,15-18,20-21,29H,4,6-7,10-11,14,19,22-28H2,1-3H3,(H,44,45)/t39-/m1/s1.

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

4-[(8aS)-2-[1-(3-cyclohexylpropanoyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 622.85 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8aS)-2-[1-(3-cyclohexylpropanoyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 139311989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).