(3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C40H44N2O5 — CID 59966317

IUPAC(3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc(C(=O)C(=O)N2Cc3ccccc3C[C@H]2C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C40H44N2O5/c1-28-36(46-2)25-33(26-37(28)47-3)38(43)40(45)42-27-32-21-11-10-20-31(32)24-35(42)39(44)41-34(22-12-18-29-14-6-4-7-15-29)23-13-19-30-16-8-5-9-17-30/h4-11,14-17,20-21,25-26,34-35H,12-13,18-19,22-24,27H2,1-3H3,(H,41,44)/t35-/m0/s1
InChIKeyJWQPRKXCOXJLHM-DHUJRADRSA-N
MW632.80 g/mol
LogP6.68
Rot. Bonds14

About (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 59966317) has the molecular formula C40H44N2O5 and a molecular weight of 632.80 g/mol. Its IUPAC name is (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID59966317
Molecular FormulaC40H44N2O5
Molecular Weight632.80 g/mol
Exact Mass632.33
IUPAC Name(3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc(C(=O)C(=O)N2Cc3ccccc3C[C@H]2C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C40H44N2O5/c1-28-36(46-2)25-33(26-37(28)47-3)38(43)40(45)42-27-32-21-11-10-20-31(32)24-35(42)39(44)41-34(22-12-18-29-14-6-4-7-15-29)23-13-19-30-16-8-5-9-17-30/h4-11,14-17,20-21,25-26,34-35H,12-13,18-19,22-24,27H2,1-3H3,(H,41,44)/t35-/m0/s1
InChIKeyJWQPRKXCOXJLHM-DHUJRADRSA-N
XLogP6.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide 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 (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 59966317) is (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cc(C(=O)C(=O)N2Cc3ccccc3C[C@H]2C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)cc(OC)c1C.
What is the InChIKey of (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is JWQPRKXCOXJLHM-DHUJRADRSA-N. The full InChI is InChI=1S/C40H44N2O5/c1-28-36(46-2)25-33(26-37(28)47-3)38(43)40(45)42-27-32-21-11-10-20-31(32)24-35(42)39(44)41-34(22-12-18-29-14-6-4-7-15-29)23-13-19-30-16-8-5-9-17-30/h4-11,14-17,20-21,25-26,34-35H,12-13,18-19,22-24,27H2,1-3H3,(H,41,44)/t35-/m0/s1.
What are the key properties of (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 632.80 g/mol, XLogP of 6.68, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 59966317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).