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

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

4-[(8aS)-2-[1-[2-(1,4-dimethylpiperazin-2-yl)acetyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 139312357) has the molecular formula C39H50N4O4 and a molecular weight of 638.85 g/mol. Its IUPAC name is 4-[(8aS)-2-[1-[2-(1,4-dimethylpiperazin-2-yl)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-(1,4-dimethylpiperazin-2-yl)acetyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID	139312357
Molecular Formula	C39H50N4O4
Molecular Weight	638.85 g/mol
Exact Mass	638.38
IUPAC Name	4-[(8aS)-2-[1-[2-(1,4-dimethylpiperazin-2-yl)acetyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILES	CN1CCN(C)C(CC(=O)N2CCC(C(=O)N3CC=C4C(C)(C)C(c5ccc(C(=O)O)cc5)=CC[C@]4(C)C3)(c3ccccc3)CC2)C1
InChI	InChI=1S/C39H50N4O4/c1-37(2)32(28-11-13-29(14-12-28)35(45)46)15-17-38(3)27-43(20-16-33(37)38)36(47)39(30-9-7-6-8-10-30)18-21-42(22-19-39)34(44)25-31-26-40(4)23-24-41(31)5/h6-16,31H,17-27H2,1-5H3,(H,45,46)/t31?,38-/m1/s1
InChIKey	IRRITFIIUWGHOH-LVBDYELDSA-N
XLogP	5.17
TPSA	84.40 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.85
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-2-[1-[2-(1,4-dimethylpiperazin-2-yl)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-(1,4-dimethylpiperazin-2-yl)acetyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 139312357) is 4-[(8aS)-2-[1-[2-(1,4-dimethylpiperazin-2-yl)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-(1,4-dimethylpiperazin-2-yl)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-(1,4-dimethylpiperazin-2-yl)acetyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is CN1CCN(C)C(CC(=O)N2CCC(C(=O)N3CC=C4C(C)(C)C(c5ccc(C(=O)O)cc5)=CC[C@]4(C)C3)(c3ccccc3)CC2)C1.

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

The InChIKey is IRRITFIIUWGHOH-LVBDYELDSA-N. The full InChI is InChI=1S/C39H50N4O4/c1-37(2)32(28-11-13-29(14-12-28)35(45)46)15-17-38(3)27-43(20-16-33(37)38)36(47)39(30-9-7-6-8-10-30)18-21-42(22-19-39)34(44)25-31-26-40(4)23-24-41(31)5/h6-16,31H,17-27H2,1-5H3,(H,45,46)/t31?,38-/m1/s1.

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

4-[(8aS)-2-[1-[2-(1,4-dimethylpiperazin-2-yl)acetyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 638.85 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8aS)-2-[1-[2-(1,4-dimethylpiperazin-2-yl)acetyl]-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 139312357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).