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

C18H17ClN2O3 — CID 121034779

IUPACmethyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NC(=O)c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C18H17ClN2O3/c1-24-18(23)21-8-7-12-5-6-16(10-14(12)11-21)20-17(22)13-3-2-4-15(19)9-13/h2-6,9-10H,7-8,11H2,1H3,(H,20,22)
InChIKeyQMKLIYXTOWQQTN-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.72
Rot. Bonds2

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

methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121034779) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121034779
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Namemethyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NC(=O)c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C18H17ClN2O3/c1-24-18(23)21-8-7-12-5-6-16(10-14(12)11-21)20-17(22)13-3-2-4-15(19)9-13/h2-6,9-10H,7-8,11H2,1H3,(H,20,22)
InChIKeyQMKLIYXTOWQQTN-UHFFFAOYSA-N
XLogP3.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

3-chloro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930051
methyl 7-[(4-nitrobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034798
methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034857
methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034895
methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034747
3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930636
methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034862
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzamide
CID 16942842
methyl 7-[[2-(3-methylphenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034795
methyl 7-[[2-(difluoromethylsulfonyl)benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71807089
methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779286
methyl 7-[(3-chloro-2-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779326

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121034779) is methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(NC(=O)c3cccc(Cl)c3)cc2C1.
What is the InChIKey of methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QMKLIYXTOWQQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-24-18(23)21-8-7-12-5-6-16(10-14(12)11-21)20-17(22)13-3-2-4-15(19)9-13/h2-6,9-10H,7-8,11H2,1H3,(H,20,22).
What are the key properties of methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 344.80 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121034779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).