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

C47H50N2O5 — CID 59966326

IUPAC(1S,3S)-1-benzyl-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)N2[C@H](C(=O)NC(CCCc3ccccc3)CCCc3ccccc3)Cc3ccccc3[C@@H]2Cc2ccccc2)cc(OC)c1C
InChIInChI=1S/C47H50N2O5/c1-33-43(53-2)31-38(32-44(33)54-3)45(50)47(52)49-41(29-36-21-11-6-12-22-36)40-28-14-13-25-37(40)30-42(49)46(51)48-39(26-15-23-34-17-7-4-8-18-34)27-16-24-35-19-9-5-10-20-35/h4-14,17-22,25,28,31-32,39,41-42H,15-16,23-24,26-27,29-30H2,1-3H3,(H,48,51)/t41-,42-/m0/s1
InChIKeyZVRTZGHLYNKJQR-COCZKOEFSA-N
MW722.93 g/mol
LogP8.46
Rot. Bonds16

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

(1S,3S)-1-benzyl-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 59966326) has the molecular formula C47H50N2O5 and a molecular weight of 722.93 g/mol. Its IUPAC name is (1S,3S)-1-benzyl-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(1S,3S)-1-benzyl-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID59966326
Molecular FormulaC47H50N2O5
Molecular Weight722.93 g/mol
Exact Mass722.37
IUPAC Name(1S,3S)-1-benzyl-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)N2[C@H](C(=O)NC(CCCc3ccccc3)CCCc3ccccc3)Cc3ccccc3[C@@H]2Cc2ccccc2)cc(OC)c1C
InChIInChI=1S/C47H50N2O5/c1-33-43(53-2)31-38(32-44(33)54-3)45(50)47(52)49-41(29-36-21-11-6-12-22-36)40-28-14-13-25-37(40)30-42(49)46(51)48-39(26-15-23-34-17-7-4-8-18-34)27-16-24-35-19-9-5-10-20-35/h4-14,17-22,25,28,31-32,39,41-42H,15-16,23-24,26-27,29-30H2,1-3H3,(H,48,51)/t41-,42-/m0/s1
InChIKeyZVRTZGHLYNKJQR-COCZKOEFSA-N
XLogP8.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-benzyl-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 (1S,3S)-1-benzyl-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 59966326) is (1S,3S)-1-benzyl-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 (1S,3S)-1-benzyl-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 (1S,3S)-1-benzyl-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)N2[C@H](C(=O)NC(CCCc3ccccc3)CCCc3ccccc3)Cc3ccccc3[C@@H]2Cc2ccccc2)cc(OC)c1C.
What is the InChIKey of (1S,3S)-1-benzyl-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 ZVRTZGHLYNKJQR-COCZKOEFSA-N. The full InChI is InChI=1S/C47H50N2O5/c1-33-43(53-2)31-38(32-44(33)54-3)45(50)47(52)49-41(29-36-21-11-6-12-22-36)40-28-14-13-25-37(40)30-42(49)46(51)48-39(26-15-23-34-17-7-4-8-18-34)27-16-24-35-19-9-5-10-20-35/h4-14,17-22,25,28,31-32,39,41-42H,15-16,23-24,26-27,29-30H2,1-3H3,(H,48,51)/t41-,42-/m0/s1.
What are the key properties of (1S,3S)-1-benzyl-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(1S,3S)-1-benzyl-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 722.93 g/mol, XLogP of 8.46, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-benzyl-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 59966326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).