methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H17ClN2O3 — CID 95985712

IUPACmethyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccccc2[C@@H]1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H17ClN2O3/c1-24-18(23)21-11-10-12-6-2-3-7-13(12)16(21)17(22)20-15-9-5-4-8-14(15)19/h2-9,16H,10-11H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyNBABRZLPCZISDF-MRXNPFEDSA-N
MW344.80 g/mol
LogP3.64
Rot. Bonds2

About methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 95985712) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID95985712
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Namemethyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccccc2[C@@H]1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H17ClN2O3/c1-24-18(23)21-11-10-12-6-2-3-7-13(12)16(21)17(22)20-15-9-5-4-8-14(15)19/h2-9,16H,10-11H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyNBABRZLPCZISDF-MRXNPFEDSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794180
methyl (1S)-7-fluoro-1-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985742
(1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391656
methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985726
methyl 1-[(2-oxothiolan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794185
N-(2-chlorophenyl)-4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384285
methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794172
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7039088
N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 126750078
tert-butyl 3-[[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-methyl-6-oxopyridine-1-carboxylate
CID 68713465
N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173054812

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 95985712) is methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccccc2[C@@H]1C(=O)Nc1ccccc1Cl.
What is the InChIKey of methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NBABRZLPCZISDF-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-24-18(23)21-11-10-12-6-2-3-7-13(12)16(21)17(22)20-15-9-5-4-8-14(15)19/h2-9,16H,10-11H2,1H3,(H,20,22)/t16-/m1/s1.
What are the key properties of methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 344.80 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 95985712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).