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

C35H43N3O4 — CID 139312955

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

4-[(8aS)-2-[1-[2-(dimethylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 139312955) has the molecular formula C35H43N3O4 and a molecular weight of 569.75 g/mol. Its IUPAC name is 4-[(8aS)-2-[1-[2-(dimethylamino)acetyl]-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-[2-(dimethylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
• PubChem CID: 139312955
• Molecular Formula: C35H43N3O4
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.33
• IUPAC Name: 4-[(8aS)-2-[1-[2-(dimethylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
• SMILES: CN(C)CC(=O)N1CCC(C(=O)N2CC=C3C(C)(C)C(c4ccc(C(=O)O)cc4)=CC[C@]3(C)C2)(c2ccccc2)CC1
• InChI: InChI=1S/C35H43N3O4/c1-33(2)28(25-11-13-26(14-12-25)31(40)41)15-17-34(3)24-38(20-16-29(33)34)32(42)35(27-9-7-6-8-10-27)18-21-37(22-19-35)30(39)23-36(4)5/h6-16H,17-24H2,1-5H3,(H,40,41)/t34-/m1/s1
• InChIKey: DYTXCXMGLWWNAJ-UUWRZZSWSA-N
• XLogP: 5.09
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
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-[2-(dimethylamino)acetyl]-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-[2-(dimethylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 139312955) is 4-[(8aS)-2-[1-[2-(dimethylamino)acetyl]-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-[2-(dimethylamino)acetyl]-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-[2-(dimethylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is CN(C)CC(=O)N1CCC(C(=O)N2CC=C3C(C)(C)C(c4ccc(C(=O)O)cc4)=CC[C@]3(C)C2)(c2ccccc2)CC1.

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

The InChIKey is DYTXCXMGLWWNAJ-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H43N3O4/c1-33(2)28(25-11-13-26(14-12-25)31(40)41)15-17-34(3)24-38(20-16-29(33)34)32(42)35(27-9-7-6-8-10-27)18-21-37(22-19-35)30(39)23-36(4)5/h6-16H,17-24H2,1-5H3,(H,40,41)/t34-/m1/s1.

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

4-[(8aS)-2-[1-[2-(dimethylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 569.75 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8aS)-2-[1-[2-(dimethylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 139312955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).