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

C39H49N3O6 — CID 139312386

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

4-[(8aS)-5,5,8a-trimethyl-2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 139312386) has the molecular formula C39H49N3O6 and a molecular weight of 655.84 g/mol. Its IUPAC name is 4-[(8aS)-5,5,8a-trimethyl-2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-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-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
• PubChem CID: 139312386
• Molecular Formula: C39H49N3O6
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.36
• IUPAC Name: 4-[(8aS)-5,5,8a-trimethyl-2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N2CC=C3C(C)(C)C(c4ccc(C(=O)O)cc4)=CC[C@]3(C)C2)(c2ccccc2)CC1
• InChI: InChI=1S/C39H49N3O6/c1-26(40-35(47)48-36(2,3)4)32(43)41-23-20-39(21-24-41,29-11-9-8-10-12-29)34(46)42-22-18-31-37(5,6)30(17-19-38(31,7)25-42)27-13-15-28(16-14-27)33(44)45/h8-18,26H,19-25H2,1-7H3,(H,40,47)(H,44,45)/t26-,38+/m0/s1
• InChIKey: DQSAAWWUOIVZFA-MGGKRHIHSA-N
• XLogP: 6.45
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
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-[(8aS)-5,5,8a-trimethyl-2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-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-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 139312386) is 4-[(8aS)-5,5,8a-trimethyl-2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-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-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-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-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is C[C@H](NC(=O)OC(C)(C)C)C(=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-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

The InChIKey is DQSAAWWUOIVZFA-MGGKRHIHSA-N. The full InChI is InChI=1S/C39H49N3O6/c1-26(40-35(47)48-36(2,3)4)32(43)41-23-20-39(21-24-41,29-11-9-8-10-12-29)34(46)42-22-18-31-37(5,6)30(17-19-38(31,7)25-42)27-13-15-28(16-14-27)33(44)45/h8-18,26H,19-25H2,1-7H3,(H,40,47)(H,44,45)/t26-,38+/m0/s1.

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

4-[(8aS)-5,5,8a-trimethyl-2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 655.84 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8aS)-5,5,8a-trimethyl-2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 139312386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).