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

C31H34N2O5 — CID 59966338

IUPAC(3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc(C(=O)C(=O)N2Cc3ccccc3C[C@H]2C(=O)NCCCCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C31H34N2O5/c1-21-27(37-2)18-25(19-28(21)38-3)29(34)31(36)33-20-24-15-8-7-14-23(24)17-26(33)30(35)32-16-10-9-13-22-11-5-4-6-12-22/h4-8,11-12,14-15,18-19,26H,9-10,13,16-17,20H2,1-3H3,(H,32,35)/t26-/m0/s1
InChIKeyAMSMOLMQGJSHAZ-SANMLTNESA-N
MW514.62 g/mol
LogP4.29
Rot. Bonds10

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

(3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 59966338) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID59966338
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name(3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc(C(=O)C(=O)N2Cc3ccccc3C[C@H]2C(=O)NCCCCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C31H34N2O5/c1-21-27(37-2)18-25(19-28(21)38-3)29(34)31(36)33-20-24-15-8-7-14-23(24)17-26(33)30(35)32-16-10-9-13-22-11-5-4-6-12-22/h4-8,11-12,14-15,18-19,26H,9-10,13,16-17,20H2,1-3H3,(H,32,35)/t26-/m0/s1
InChIKeyAMSMOLMQGJSHAZ-SANMLTNESA-N
XLogP4.29
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 20697323
tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4907314
3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 20707822
2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4827261
2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46552086
[6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid
CID 129017732
[(2S)-6-[[(3S)-2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid
CID 129017731
4-[[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 119170571
[1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid
CID 129017780
6-[[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 119220280
tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15546995
(1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59966310

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 59966338) is (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cc(C(=O)C(=O)N2Cc3ccccc3C[C@H]2C(=O)NCCCCc2ccccc2)cc(OC)c1C.
What is the InChIKey of (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is AMSMOLMQGJSHAZ-SANMLTNESA-N. The full InChI is InChI=1S/C31H34N2O5/c1-21-27(37-2)18-25(19-28(21)38-3)29(34)31(36)33-20-24-15-8-7-14-23(24)17-26(33)30(35)32-16-10-9-13-22-11-5-4-6-12-22/h4-8,11-12,14-15,18-19,26H,9-10,13,16-17,20H2,1-3H3,(H,32,35)/t26-/m0/s1.
What are the key properties of (3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 514.62 g/mol, XLogP of 4.29, 10 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-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 59966338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).