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

C40H49N3O6 — CID 139312914

IUPAC4-[(8aS)-5,5,8a-trimethyl-2-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)N2CCC(C(=O)N3CC=C4C(C)(C)C(c5ccc(C(=O)O)cc5)=CC[C@]4(C)C3)(c3ccccc3)CC2)CC1
InChIInChI=1S/C40H49N3O6/c1-36(2,3)49-35(48)41-40(19-20-40)34(47)42-24-21-39(22-25-42,29-10-8-7-9-11-29)33(46)43-23-17-31-37(4,5)30(16-18-38(31,6)26-43)27-12-14-28(15-13-27)32(44)45/h7-17H,18-26H2,1-6H3,(H,41,48)(H,44,45)/t38-/m1/s1
InChIKeyKPTUKWDLIVZRGZ-KXQOOQHDSA-N
MW667.85 g/mol
LogP6.59
Rot. Bonds6

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

4-[(8aS)-5,5,8a-trimethyl-2-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 139312914) has the molecular formula C40H49N3O6 and a molecular weight of 667.85 g/mol. Its IUPAC name is 4-[(8aS)-5,5,8a-trimethyl-2-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(8aS)-5,5,8a-trimethyl-2-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID139312914
Molecular FormulaC40H49N3O6
Molecular Weight667.85 g/mol
Exact Mass667.36
IUPAC Name4-[(8aS)-5,5,8a-trimethyl-2-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)N2CCC(C(=O)N3CC=C4C(C)(C)C(c5ccc(C(=O)O)cc5)=CC[C@]4(C)C3)(c3ccccc3)CC2)CC1
InChIInChI=1S/C40H49N3O6/c1-36(2,3)49-35(48)41-40(19-20-40)34(47)42-24-21-39(22-25-42,29-10-8-7-9-11-29)33(46)43-23-17-31-37(4,5)30(16-18-38(31,6)26-43)27-12-14-28(15-13-27)32(44)45/h7-17H,18-26H2,1-6H3,(H,41,48)(H,44,45)/t38-/m1/s1
InChIKeyKPTUKWDLIVZRGZ-KXQOOQHDSA-N
XLogP6.59
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-5,5,8a-trimethyl-2-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]-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-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 139312914) is 4-[(8aS)-5,5,8a-trimethyl-2-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]-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-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]-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-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is CC(C)(C)OC(=O)NC1(C(=O)N2CCC(C(=O)N3CC=C4C(C)(C)C(c5ccc(C(=O)O)cc5)=CC[C@]4(C)C3)(c3ccccc3)CC2)CC1.
What is the InChIKey of 4-[(8aS)-5,5,8a-trimethyl-2-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The InChIKey is KPTUKWDLIVZRGZ-KXQOOQHDSA-N. The full InChI is InChI=1S/C40H49N3O6/c1-36(2,3)49-35(48)41-40(19-20-40)34(47)42-24-21-39(22-25-42,29-10-8-7-9-11-29)33(46)43-23-17-31-37(4,5)30(16-18-38(31,6)26-43)27-12-14-28(15-13-27)32(44)45/h7-17H,18-26H2,1-6H3,(H,41,48)(H,44,45)/t38-/m1/s1.
What are the key properties of 4-[(8aS)-5,5,8a-trimethyl-2-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
4-[(8aS)-5,5,8a-trimethyl-2-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 667.85 g/mol, XLogP of 6.59, 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-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]-4-phenylpiperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 139312914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).