(3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H24ClN3O3 — CID 39952355

IUPAC(3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H24ClN3O3/c24-19-7-5-15(6-8-19)22(29)26-11-9-16(10-12-26)23(30)27-14-18-4-2-1-3-17(18)13-20(27)21(25)28/h1-8,16,20H,9-14H2,(H2,25,28)/t20-/m1/s1
InChIKeyCXXYBTLTYRDFSY-HXUWFJFHSA-N
MW425.92 g/mol
LogP2.63
Rot. Bonds3

About (3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 39952355) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is (3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID39952355
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name(3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H24ClN3O3/c24-19-7-5-15(6-8-19)22(29)26-11-9-16(10-12-26)23(30)27-14-18-4-2-1-3-17(18)13-20(27)21(25)28/h1-8,16,20H,9-14H2,(H2,25,28)/t20-/m1/s1
InChIKeyCXXYBTLTYRDFSY-HXUWFJFHSA-N
XLogP2.63
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39964905
(2S,4R)-1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-2-carboxamide
CID 99787957
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
[1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 17119359
2-(pyrrolidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 119689903
(4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 112792124
(2R)-1-(4-chlorobenzoyl)-2,3-dihydroindole-2-carboxamide
CID 41428763
(4-chlorophenyl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]methanone
CID 124711067
(3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9462728
methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78861318
[2-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-cyclohexylmethanone
CID 55730027
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 39952355) is (3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@H]1Cc2ccccc2CN1C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CXXYBTLTYRDFSY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c24-19-7-5-15(6-8-19)22(29)26-11-9-16(10-12-26)23(30)27-14-18-4-2-1-3-17(18)13-20(27)21(25)28/h1-8,16,20H,9-14H2,(H2,25,28)/t20-/m1/s1.
What are the key properties of (3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 39952355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).