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

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

4-[(8aS)-2-[1-(2-ethylsulfanylacetyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 139311933) has the molecular formula C35H42N2O4S and a molecular weight of 586.80 g/mol. Its IUPAC name is 4-[(8aS)-2-[1-(2-ethylsulfanylacetyl)-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-ethylsulfanylacetyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID	139311933
Molecular Formula	C35H42N2O4S
Molecular Weight	586.80 g/mol
Exact Mass	586.29
IUPAC Name	4-[(8aS)-2-[1-(2-ethylsulfanylacetyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILES	CCSCC(=O)N1CCC(C(=O)N2CC=C3C(C)(C)C(c4ccc(C(=O)O)cc4)=CC[C@]3(C)C2)(c2ccccc2)CC1
InChI	InChI=1S/C35H42N2O4S/c1-5-42-23-30(38)36-21-18-35(19-22-36,27-9-7-6-8-10-27)32(41)37-20-16-29-33(2,3)28(15-17-34(29,4)24-37)25-11-13-26(14-12-25)31(39)40/h6-16H,5,17-24H2,1-4H3,(H,39,40)/t34-/m1/s1
InChIKey	IOLNSANOCHGATK-UUWRZZSWSA-N
XLogP	6.29
TPSA	77.92 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.80
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-ethylsulfanylacetyl)-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-ethylsulfanylacetyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 139311933) is 4-[(8aS)-2-[1-(2-ethylsulfanylacetyl)-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-ethylsulfanylacetyl)-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-ethylsulfanylacetyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is CCSCC(=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-ethylsulfanylacetyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

The InChIKey is IOLNSANOCHGATK-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H42N2O4S/c1-5-42-23-30(38)36-21-18-35(19-22-36,27-9-7-6-8-10-27)32(41)37-20-16-29-33(2,3)28(15-17-34(29,4)24-37)25-11-13-26(14-12-25)31(39)40/h6-16H,5,17-24H2,1-4H3,(H,39,40)/t34-/m1/s1.

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

4-[(8aS)-2-[1-(2-ethylsulfanylacetyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 586.80 g/mol, XLogP of 6.29, 7 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-ethylsulfanylacetyl)-4-phenylpiperidine-4-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 139311933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).