2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H24N2O2 — CID 4879151

IUPAC2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24N2O2/c1-18(28)27-17-22-15-9-8-14-21(22)16-23(27)25(29)26-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,23-24H,16-17H2,1H3,(H,26,29)
InChIKeyJTDXKYWWQPWSCY-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.87
Rot. Bonds4

About 2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 4879151) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID4879151
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24N2O2/c1-18(28)27-17-22-15-9-8-14-21(22)16-23(27)25(29)26-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,23-24H,16-17H2,1H3,(H,26,29)
InChIKeyJTDXKYWWQPWSCY-UHFFFAOYSA-N
XLogP3.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41114850
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
(3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95382619
methyl (3S)-2-[2-(benzhydrylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758614
2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111485754
(2S)-2-[[(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-methylbutanoic acid
CID 46233654
(3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95292302
1-acetyl-N-[(4-chlorophenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 78798467
(3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95152790
tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 41076275

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 4879151) is 2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2CC1C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is JTDXKYWWQPWSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-18(28)27-17-22-15-9-8-14-21(22)16-23(27)25(29)26-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,23-24H,16-17H2,1H3,(H,26,29).
What are the key properties of 2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 4879151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).