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

C40H44N2O5 — CID 59966316

IUPAC(1S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1cc(C(=O)C(=O)N2CCc3ccccc3[C@H]2C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C40H44N2O5/c1-28-35(46-2)26-32(27-36(28)47-3)38(43)40(45)42-25-24-31-20-10-11-23-34(31)37(42)39(44)41-33(21-12-18-29-14-6-4-7-15-29)22-13-19-30-16-8-5-9-17-30/h4-11,14-17,20,23,26-27,33,37H,12-13,18-19,21-22,24-25H2,1-3H3,(H,41,44)/t37-/m0/s1
InChIKeyQAIUTHARBRPRCQ-QNGWXLTQSA-N
MW632.80 g/mol
LogP6.85
Rot. Bonds14

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

(1S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 59966316) has the molecular formula C40H44N2O5 and a molecular weight of 632.80 g/mol. Its IUPAC name is (1S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID59966316
Molecular FormulaC40H44N2O5
Molecular Weight632.80 g/mol
Exact Mass632.33
IUPAC Name(1S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1cc(C(=O)C(=O)N2CCc3ccccc3[C@H]2C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C40H44N2O5/c1-28-35(46-2)26-32(27-36(28)47-3)38(43)40(45)42-25-24-31-20-10-11-23-34(31)37(42)39(44)41-33(21-12-18-29-14-6-4-7-15-29)22-13-19-30-16-8-5-9-17-30/h4-11,14-17,20,23,26-27,33,37H,12-13,18-19,21-22,24-25H2,1-3H3,(H,41,44)/t37-/m0/s1
InChIKeyQAIUTHARBRPRCQ-QNGWXLTQSA-N
XLogP6.85
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 ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 59966316) is (1S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is COc1cc(C(=O)C(=O)N2CCc3ccccc3[C@H]2C(=O)NC(CCCc2ccccc2)CCCc2ccccc2)cc(OC)c1C.
What is the InChIKey of (1S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is QAIUTHARBRPRCQ-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H44N2O5/c1-28-35(46-2)26-32(27-36(28)47-3)38(43)40(45)42-25-24-31-20-10-11-23-34(31)37(42)39(44)41-33(21-12-18-29-14-6-4-7-15-29)22-13-19-30-16-8-5-9-17-30/h4-11,14-17,20,23,26-27,33,37H,12-13,18-19,21-22,24-25H2,1-3H3,(H,41,44)/t37-/m0/s1.
What are the key properties of (1S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 632.80 g/mol, XLogP of 6.85, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 59966316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).