(3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H19N3O2 — CID 2480971

IUPAC(3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESN#Cc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)c1
InChIInChI=1S/C24H19N3O2/c25-15-17-7-6-12-21(13-17)26-23(28)22-14-19-10-4-5-11-20(19)16-27(22)24(29)18-8-2-1-3-9-18/h1-13,22H,14,16H2,(H,26,28)/t22-/m0/s1
InChIKeySNGUFBPWZASYRT-QFIPXVFZSA-N
MW381.44 g/mol
LogP3.76
Rot. Bonds3

About (3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2480971) has the molecular formula C24H19N3O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is (3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2480971
Molecular FormulaC24H19N3O2
Molecular Weight381.44 g/mol
Exact Mass381.15
IUPAC Name(3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESN#Cc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)c1
InChIInChI=1S/C24H19N3O2/c25-15-17-7-6-12-21(13-17)26-23(28)22-14-19-10-4-5-11-20(19)16-27(22)24(29)18-8-2-1-3-9-18/h1-13,22H,14,16H2,(H,26,28)/t22-/m0/s1
InChIKeySNGUFBPWZASYRT-QFIPXVFZSA-N
XLogP3.76
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41093802
(3R)-2-benzoyl-N-(2,3-dihydro-1H-inden-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2127218
(3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11375102
N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46554451
methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate
CID 2096519
(2S)-N-(3-cyanophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9083240
(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-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55416137
N-(3-acetylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22427746
2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4827261
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
5-(1-benzoylpiperidin-2-yl)-N-(3-cyanophenyl)-1,2-oxazole-3-carboxamide
CID 46944221

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2480971) is (3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is N#Cc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)c1.
What is the InChIKey of (3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SNGUFBPWZASYRT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H19N3O2/c25-15-17-7-6-12-21(13-17)26-23(28)22-14-19-10-4-5-11-20(19)16-27(22)24(29)18-8-2-1-3-9-18/h1-13,22H,14,16H2,(H,26,28)/t22-/m0/s1.
What are the key properties of (3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2480971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).