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

C20H21ClN2O2 — CID 53147626

IUPACN-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
SMILESCC(C)N1C(=O)Cc2ccccc2C1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C20H21ClN2O2/c1-13(2)23-18(24)11-15-7-3-4-9-17(15)19(23)20(25)22-12-14-6-5-8-16(21)10-14/h3-10,13,19H,11-12H2,1-2H3,(H,22,25)
InChIKeyDXOBOLHJVBYGHZ-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.49
Rot. Bonds4

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

N-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 53147626) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID53147626
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC NameN-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
SMILESCC(C)N1C(=O)Cc2ccccc2C1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C20H21ClN2O2/c1-13(2)23-18(24)11-15-7-3-4-9-17(15)19(23)20(25)22-12-14-6-5-8-16(21)10-14/h3-10,13,19H,11-12H2,1-2H3,(H,22,25)
InChIKeyDXOBOLHJVBYGHZ-UHFFFAOYSA-N
XLogP3.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[(3-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096301
(1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096579
(1R)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096335
(1S)-N-[(2-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096340
(1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide
CID 95096376
N-[(5-methylfuran-2-yl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147635
(1R)-3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096305
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096228
(3S,4R)-4-[(3-chlorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 110203761
(1S)-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096602
N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147588
(2S)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9079755

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide (CID 53147626) is N-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide is CC(C)N1C(=O)Cc2ccccc2C1C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is DXOBOLHJVBYGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-13(2)23-18(24)11-15-7-3-4-9-17(15)19(23)20(25)22-12-14-6-5-8-16(21)10-14/h3-10,13,19H,11-12H2,1-2H3,(H,22,25).
What are the key properties of N-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide?
N-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 356.85 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 53147626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).