N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H19ClN2O3 — CID 42906629

IUPACN-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1Cl
InChIInChI=1S/C22H19ClN2O3/c1-14-8-9-17(12-18(14)23)24-21(26)19-11-15-5-2-3-6-16(15)13-25(19)22(27)20-7-4-10-28-20/h2-10,12,19H,11,13H2,1H3,(H,24,26)
InChIKeyGEYPCZYSZDWPCC-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.45
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 42906629) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID42906629
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1Cl
InChIInChI=1S/C22H19ClN2O3/c1-14-8-9-17(12-18(14)23)24-21(26)19-11-15-5-2-3-6-16(15)13-25(19)22(27)20-7-4-10-28-20/h2-10,12,19H,11,13H2,1H3,(H,24,26)
InChIKeyGEYPCZYSZDWPCC-UHFFFAOYSA-N
XLogP4.45
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 43008328
N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46554451
2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55416137
(3R)-2-(furan-2-carbonyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2161832
2-(furan-2-carbonyl)-N-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4844297
2-(furan-2-carbonyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55610654
(3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41114850
2-(furan-2-carbonyl)-N-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55558767
(3S)-2-(furan-2-carbonyl)-N-[4-(1,3-thiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41259919
2-(furan-2-carbonyl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55635389
(3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 98398975
2-(furan-2-carbonyl)-N-[2-(2-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55907566

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 42906629) is N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GEYPCZYSZDWPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-14-8-9-17(12-18(14)23)24-21(26)19-11-15-5-2-3-6-16(15)13-25(19)22(27)20-7-4-10-28-20/h2-10,12,19H,11,13H2,1H3,(H,24,26).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 394.86 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 42906629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).