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

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

4-[(8aS)-5,5,8a-trimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 139312882) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is 4-[(8aS)-5,5,8a-trimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name	4-[(8aS)-5,5,8a-trimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID	139312882
Molecular Formula	C30H40N2O5
Molecular Weight	508.66 g/mol
Exact Mass	508.29
IUPAC Name	4-[(8aS)-5,5,8a-trimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILES	CC(C)(C)OC(=O)N1CCC(C(=O)N2CC=C3C(C)(C)C(c4ccc(C(=O)O)cc4)=CC[C@]3(C)C2)CC1
InChI	InChI=1S/C30H40N2O5/c1-28(2,3)37-27(36)31-16-12-21(13-17-31)25(33)32-18-14-24-29(4,5)23(11-15-30(24,6)19-32)20-7-9-22(10-8-20)26(34)35/h7-11,14,21H,12-13,15-19H2,1-6H3,(H,34,35)/t30-/m1/s1
InChIKey	KFLQDKLKZZHEJM-SSEXGKCCSA-N
XLogP	5.62
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.62
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)-5,5,8a-trimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

The IUPAC name of 4-[(8aS)-5,5,8a-trimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 139312882) is 4-[(8aS)-5,5,8a-trimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

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

The canonical SMILES for 4-[(8aS)-5,5,8a-trimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is CC(C)(C)OC(=O)N1CCC(C(=O)N2CC=C3C(C)(C)C(c4ccc(C(=O)O)cc4)=CC[C@]3(C)C2)CC1.

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

The InChIKey is KFLQDKLKZZHEJM-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-28(2,3)37-27(36)31-16-12-21(13-17-31)25(33)32-18-14-24-29(4,5)23(11-15-30(24,6)19-32)20-7-9-22(10-8-20)26(34)35/h7-11,14,21H,12-13,15-19H2,1-6H3,(H,34,35)/t30-/m1/s1.

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

4-[(8aS)-5,5,8a-trimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 508.66 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8aS)-5,5,8a-trimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 139312882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).