methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H22N2O4 — CID 121034862

IUPACmethyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2C1
InChIInChI=1S/C24H22N2O4/c1-29-24(28)26-14-13-17-11-12-19(15-18(17)16-26)25-23(27)21-9-5-6-10-22(21)30-20-7-3-2-4-8-20/h2-12,15H,13-14,16H2,1H3,(H,25,27)
InChIKeyUOUZTWPKFHDAHA-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.86
Rot. Bonds4

About methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121034862) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121034862
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Namemethyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2C1
InChIInChI=1S/C24H22N2O4/c1-29-24(28)26-14-13-17-11-12-19(15-18(17)16-26)25-23(27)21-9-5-6-10-22(21)30-20-7-3-2-4-8-20/h2-12,15H,13-14,16H2,1H3,(H,25,27)
InChIKeyUOUZTWPKFHDAHA-UHFFFAOYSA-N
XLogP4.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942951
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenoxybenzamide
CID 16943485
methyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71807089
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 18687364
N-[2-(cyclopentene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methoxybenzamide
CID 42240655
methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034779
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-ethoxybenzamide
CID 16943471
methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034747
methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779286
methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034857
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-dimethoxybenzamide
CID 16942883
methyl 5-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 112523914

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121034862) is methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2C1.
What is the InChIKey of methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UOUZTWPKFHDAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-29-24(28)26-14-13-17-11-12-19(15-18(17)16-26)25-23(27)21-9-5-6-10-22(21)30-20-7-3-2-4-8-20/h2-12,15H,13-14,16H2,1H3,(H,25,27).
What are the key properties of methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121034862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).