(1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide

C20H21ClN2O3 — CID 95096579

IUPAC(1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCOCCN1C(=O)Cc2ccccc2[C@H]1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C20H21ClN2O3/c1-26-10-9-23-18(24)12-15-6-2-3-8-17(15)19(23)20(25)22-13-14-5-4-7-16(21)11-14/h2-8,11,19H,9-10,12-13H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyYXSJPBBGHVBMFZ-IBGZPJMESA-N
MW372.85 g/mol
LogP2.73
Rot. Bonds6

About (1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide

(1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 95096579) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is (1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID95096579
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name(1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCOCCN1C(=O)Cc2ccccc2[C@H]1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C20H21ClN2O3/c1-26-10-9-23-18(24)12-15-6-2-3-8-17(15)19(23)20(25)22-13-14-5-4-7-16(21)11-14/h2-8,11,19H,9-10,12-13H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyYXSJPBBGHVBMFZ-IBGZPJMESA-N
XLogP2.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096602
N,2-bis(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147731
N-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147626
N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147773
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096228
N-(cyclohexylmethyl)-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147751
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096252
N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147588
2-(2-methoxyethyl)-3-oxo-N-(1-phenylethyl)-1,4-dihydroisoquinoline-1-carboxamide
CID 53147729
(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096226
(1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096125
N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147587

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of (1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (CID 95096579) is (1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for (1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is COCCN1C(=O)Cc2ccccc2[C@H]1C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of (1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is YXSJPBBGHVBMFZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-26-10-9-23-18(24)12-15-6-2-3-8-17(15)19(23)20(25)22-13-14-5-4-7-16(21)11-14/h2-8,11,19H,9-10,12-13H2,1H3,(H,22,25)/t19-/m0/s1.
What are the key properties of (1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
(1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 372.85 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 95096579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).