(3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H22Cl2N2O2 — CID 2109635

IUPAC(3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1
InChIInChI=1S/C25H22Cl2N2O2/c26-21-11-10-17(22(27)15-21)12-13-28-24(30)23-14-19-8-4-5-9-20(19)16-29(23)25(31)18-6-2-1-3-7-18/h1-11,15,23H,12-14,16H2,(H,28,30)/t23-/m1/s1
InChIKeyOBGVLNLIYYHLHH-HSZRJFAPSA-N
MW453.37 g/mol
LogP4.92
Rot. Bonds5

About (3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2109635) has the molecular formula C25H22Cl2N2O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is (3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2109635
Molecular FormulaC25H22Cl2N2O2
Molecular Weight453.37 g/mol
Exact Mass452.11
IUPAC Name(3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1
InChIInChI=1S/C25H22Cl2N2O2/c26-21-11-10-17(22(27)15-21)12-13-28-24(30)23-14-19-8-4-5-9-20(19)16-29(23)25(31)18-6-2-1-3-7-18/h1-11,15,23H,12-14,16H2,(H,28,30)/t23-/m1/s1
InChIKeyOBGVLNLIYYHLHH-HSZRJFAPSA-N
XLogP4.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758883
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
methyl 2-[[(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-chlorobenzoate
CID 2096519
2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4827261
N-[2-(2,4-dichlorophenyl)ethyl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024567
N-[2-(2,4-dichlorophenyl)ethyl]-1-methylpyrrolidine-2-carboxamide
CID 110856253
(3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11375102
1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-phenylethyl)urea
CID 108989118
(3R)-2-benzoyl-N-(2,3-dihydro-1H-inden-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2127218
(3S)-2-benzoyl-N-(3-cyanophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2480971
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 58708246
4-N-[2-(2,4-dichlorophenyl)ethyl]-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144341

Frequently Asked Questions

What is the IUPAC name of (3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2109635) is (3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCCc1ccc(Cl)cc1Cl)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1.
What is the InChIKey of (3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is OBGVLNLIYYHLHH-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22Cl2N2O2/c26-21-11-10-17(22(27)15-21)12-13-28-24(30)23-14-19-8-4-5-9-20(19)16-29(23)25(31)18-6-2-1-3-7-18/h1-11,15,23H,12-14,16H2,(H,28,30)/t23-/m1/s1.
What are the key properties of (3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 453.37 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2109635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).