4-[2-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylic acid

C32H37N3O5 — CID 138732333

About 4-[2-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylic acid

4-[2-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylic acid (PubChem CID 138732333) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is 4-[2-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylic acid
• PubChem CID: 138732333
• Molecular Formula: C32H37N3O5
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.27
• IUPAC Name: 4-[2-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylic acid
• SMILES: COC(=O)c1ccc(C2=CC[C@]3(C)CN(C(=O)c4ccccc4N4CCN(C(=O)O)CC4)CC=C3C2(C)C)cc1
• InChI: InChI=1S/C32H37N3O5/c1-31(2)25(22-9-11-23(12-10-22)29(37)40-4)13-15-32(3)21-35(16-14-27(31)32)28(36)24-7-5-6-8-26(24)33-17-19-34(20-18-33)30(38)39/h5-14H,15-21H2,1-4H3,(H,38,39)/t32-/m1/s1
• InChIKey: TXBZGFPRQVJMAP-JGCGQSQUSA-N
• XLogP: 5.18
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[2-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylic acid (CID 138732333) is 4-[2-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[2-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[2-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylic acid is COC(=O)c1ccc(C2=CC[C@]3(C)CN(C(=O)c4ccccc4N4CCN(C(=O)O)CC4)CC=C3C2(C)C)cc1.

What is the InChIKey of 4-[2-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylic acid?

The InChIKey is TXBZGFPRQVJMAP-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-31(2)25(22-9-11-23(12-10-22)29(37)40-4)13-15-32(3)21-35(16-14-27(31)32)28(36)24-7-5-6-8-26(24)33-17-19-34(20-18-33)30(38)39/h5-14H,15-21H2,1-4H3,(H,38,39)/t32-/m1/s1.

What are the key properties of 4-[2-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylic acid?

4-[2-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 543.66 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 138732333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).