2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H24N2O3 — CID 4827261

IUPAC2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccccc1CNC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1
InChIInChI=1S/C25H24N2O3/c1-30-23-14-8-7-12-20(23)16-26-24(28)22-15-19-11-5-6-13-21(19)17-27(22)25(29)18-9-3-2-4-10-18/h2-14,22H,15-17H2,1H3,(H,26,28)
InChIKeyXFAVWDTZNXVXBM-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.58
Rot. Bonds5

About 2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 4827261) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID4827261
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccccc1CNC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1
InChIInChI=1S/C25H24N2O3/c1-30-23-14-8-7-12-20(23)16-26-24(28)22-15-19-11-5-6-13-21(19)17-27(22)25(29)18-9-3-2-4-10-18/h2-14,22H,15-17H2,1H3,(H,26,28)
InChIKeyXFAVWDTZNXVXBM-UHFFFAOYSA-N
XLogP3.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46552086
methyl (3S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758482
(3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2109635
3-benzoyl-N-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 55545581
(3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30659374
tert-butyl (3S)-3-(phenacylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11269421
methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate
CID 2096519
tert-butyl 3-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4904980
(3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59966338
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide
CID 108946846
N-[(2-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxamide
CID 115177811
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 9248409

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 4827261) is 2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccccc1CNC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XFAVWDTZNXVXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-30-23-14-8-7-12-20(23)16-26-24(28)22-15-19-11-5-6-13-21(19)17-27(22)25(29)18-9-3-2-4-10-18/h2-14,22H,15-17H2,1H3,(H,26,28).
What are the key properties of 2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 4827261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).