(6S)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one

C20H23ClN4O2 — CID 100740411

IUPAC(6S)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one
SMILESCn1nc2c(cc1=O)C[C@@H](C(=O)N1CCN(c3cccc(Cl)c3)CC1)CC2
InChIInChI=1S/C20H23ClN4O2/c1-23-19(26)12-15-11-14(5-6-18(15)22-23)20(27)25-9-7-24(8-10-25)17-4-2-3-16(21)13-17/h2-4,12-14H,5-11H2,1H3/t14-/m0/s1
InChIKeyJEMKYGIXHVGTCT-AWEZNQCLSA-N
MW386.88 g/mol
LogP1.89
Rot. Bonds2

About (6S)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one

(6S)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 100740411) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is (6S)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name(6S)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID100740411
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name(6S)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one
SMILESCn1nc2c(cc1=O)C[C@@H](C(=O)N1CCN(c3cccc(Cl)c3)CC1)CC2
InChIInChI=1S/C20H23ClN4O2/c1-23-19(26)12-15-11-14(5-6-18(15)22-23)20(27)25-9-7-24(8-10-25)17-4-2-3-16(21)13-17/h2-4,12-14H,5-11H2,1H3/t14-/m0/s1
InChIKeyJEMKYGIXHVGTCT-AWEZNQCLSA-N
XLogP1.89
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6S)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one with MolForge

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Related Compounds

(6S)-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one
CID 129416249
(6S)-2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydrocinnolin-3-one
CID 100740472
[4-(3-chlorophenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone
CID 90639970
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohexylmethanone
CID 798144
[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-cyclobutylmethanone
CID 113005178
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone
CID 96588891
1-[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]ethanone
CID 90513796
[4-(3-chlorophenyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 78802038
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 109144515
2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one
CID 97271968
(4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 8550212
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 134059602

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of (6S)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one (CID 100740411) is (6S)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for (6S)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for (6S)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one is Cn1nc2c(cc1=O)C[C@@H](C(=O)N1CCN(c3cccc(Cl)c3)CC1)CC2.
What is the InChIKey of (6S)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is JEMKYGIXHVGTCT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c1-23-19(26)12-15-11-14(5-6-18(15)22-23)20(27)25-9-7-24(8-10-25)17-4-2-3-16(21)13-17/h2-4,12-14H,5-11H2,1H3/t14-/m0/s1.
What are the key properties of (6S)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one?
(6S)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 386.88 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 100740411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).