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

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

4-[(8aS)-5,5,8a-trimethyl-2-[1-[2-(3-methylbutanoylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 139311936) has the molecular formula C38H47N3O5 and a molecular weight of 625.81 g/mol. Its IUPAC name is 4-[(8aS)-5,5,8a-trimethyl-2-[1-[2-(3-methylbutanoylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name	4-[(8aS)-5,5,8a-trimethyl-2-[1-[2-(3-methylbutanoylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID	139311936
Molecular Formula	C38H47N3O5
Molecular Weight	625.81 g/mol
Exact Mass	625.35
IUPAC Name	4-[(8aS)-5,5,8a-trimethyl-2-[1-[2-(3-methylbutanoylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILES	CC(C)CC(=O)NCC(=O)N1CCC(C(=O)N2CC=C3C(C)(C)C(c4ccc(C(=O)O)cc4)=CC[C@]3(C)C2)(c2ccccc2)CC1
InChI	InChI=1S/C38H47N3O5/c1-26(2)23-32(42)39-24-33(43)40-21-18-38(19-22-40,29-9-7-6-8-10-29)35(46)41-20-16-31-36(3,4)30(15-17-37(31,5)25-41)27-11-13-28(14-12-27)34(44)45/h6-16,26H,17-25H2,1-5H3,(H,39,42)(H,44,45)/t37-/m1/s1
InChIKey	PCNWJLVFGSMDGG-DIPNUNPCSA-N
XLogP	5.70
TPSA	107.02 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.81
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
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-(3-methylbutanoylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

The IUPAC name of 4-[(8aS)-5,5,8a-trimethyl-2-[1-[2-(3-methylbutanoylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 139311936) is 4-[(8aS)-5,5,8a-trimethyl-2-[1-[2-(3-methylbutanoylamino)acetyl]-4-phenylpiperidine-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-(3-methylbutanoylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

The canonical SMILES for 4-[(8aS)-5,5,8a-trimethyl-2-[1-[2-(3-methylbutanoylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is CC(C)CC(=O)NCC(=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)-5,5,8a-trimethyl-2-[1-[2-(3-methylbutanoylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

The InChIKey is PCNWJLVFGSMDGG-DIPNUNPCSA-N. The full InChI is InChI=1S/C38H47N3O5/c1-26(2)23-32(42)39-24-33(43)40-21-18-38(19-22-40,29-9-7-6-8-10-29)35(46)41-20-16-31-36(3,4)30(15-17-37(31,5)25-41)27-11-13-28(14-12-27)34(44)45/h6-16,26H,17-25H2,1-5H3,(H,39,42)(H,44,45)/t37-/m1/s1.

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

4-[(8aS)-5,5,8a-trimethyl-2-[1-[2-(3-methylbutanoylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 625.81 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 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-(3-methylbutanoylamino)acetyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 139311936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).