(4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C28H26ClN3O3 — CID 112792124

IUPAC(4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C28H26ClN3O3/c29-24-13-7-6-12-23(24)27(34)32-19-22-11-5-4-10-21(22)18-25(32)28(35)31-16-14-30(15-17-31)26(33)20-8-2-1-3-9-20/h1-13,25H,14-19H2
InChIKeyOELQTIPIXMESEL-UHFFFAOYSA-N
MW487.99 g/mol
LogP3.89
Rot. Bonds3

About (4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone

(4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 112792124) has the molecular formula C28H26ClN3O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is (4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
PubChem CID112792124
Molecular FormulaC28H26ClN3O3
Molecular Weight487.99 g/mol
Exact Mass487.17
IUPAC Name(4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C28H26ClN3O3/c29-24-13-7-6-12-23(24)27(34)32-19-22-11-5-4-10-21(22)18-25(32)28(35)31-16-14-30(15-17-31)26(33)20-8-2-1-3-9-20/h1-13,25H,14-19H2
InChIKeyOELQTIPIXMESEL-UHFFFAOYSA-N
XLogP3.89
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
CID 78776864
(3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2393598
[(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 134143766
N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095975
N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095834
(3S)-2-(3-chloropyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124608308
(3R)-2-(3-chloropyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124608307
[(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 51930104
N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095955
4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 2050566
(2-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110472967
(3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39952355

Frequently Asked Questions

What is the IUPAC name of (4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The IUPAC name of (4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 112792124) is (4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone.
What is the SMILES notation for (4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The canonical SMILES for (4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone is O=C(c1ccccc1)N1CCN(C(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of (4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The InChIKey is OELQTIPIXMESEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3/c29-24-13-7-6-12-23(24)27(34)32-19-22-11-5-4-10-21(22)18-25(32)28(35)31-16-14-30(15-17-31)26(33)20-8-2-1-3-9-20/h1-13,25H,14-19H2.
What are the key properties of (4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
(4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 487.99 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 112792124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).