2-(1-acetylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-5-one

C21H21ClN2O2 — CID 19909633

IUPAC2-(1-acetylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-5-one
SMILESCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(=O)[nH]c32)CC1
InChIInChI=1S/C21H21ClN2O2/c1-13(25)24-10-8-14(9-11-24)20-18-6-5-17(22)12-16(18)3-2-15-4-7-19(26)23-21(15)20/h4-7,12H,2-3,8-11H2,1H3,(H,23,26)
InChIKeyXIFQKLPIMPLRCU-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.57
Rot. Bonds

About 2-(1-acetylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-5-one

2-(1-acetylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-5-one (PubChem CID 19909633) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-5-one.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-5-one
PubChem CID19909633
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name2-(1-acetylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-5-one
SMILESCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(=O)[nH]c32)CC1
InChIInChI=1S/C21H21ClN2O2/c1-13(25)24-10-8-14(9-11-24)20-18-6-5-17(22)12-16(18)3-2-15-4-7-19(26)23-21(15)20/h4-7,12H,2-3,8-11H2,1H3,(H,23,26)
InChIKeyXIFQKLPIMPLRCU-UHFFFAOYSA-N
XLogP3.57
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(1-acetylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-(3-methyl-but-2-enyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10453927
N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide
CID 56962365
5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-propyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10022599
5-[2-(2-Chloro-phenyl)-ethylamino]-1-(3-methyl-but-2-enyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 9999260
5-[2-(3,5-Dichloro-phenyl)-ethylamino]-1-(3-methyl-but-2-enyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10092672
5-[2-(2,4-Dichloro-phenyl)-ethylamino]-1-(3-methyl-but-2-enyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10092673
5-[2-(3-Chloro-phenyl)-ethylamino]-1-(3-methyl-but-2-enyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10361836
(E)-3-(3-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
CID 44525802
(E)-3-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
CID 44525809
N-[[2-(3-chlorophenyl)phenyl]methyl]-N-(piperidin-4-ylmethyl)acetamide
CID 46890911
N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide;hydrochloride
CID 56962364
5-[2-(4-Chloro-phenyl)-ethylamino]-1-methyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10358424

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-5-one?
The IUPAC name of 2-(1-acetylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-5-one (CID 19909633) is 2-(1-acetylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-5-one.
What is the SMILES notation for 2-(1-acetylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-5-one?
The canonical SMILES for 2-(1-acetylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-5-one is CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(=O)[nH]c32)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-5-one?
The InChIKey is XIFQKLPIMPLRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-13(25)24-10-8-14(9-11-24)20-18-6-5-17(22)12-16(18)3-2-15-4-7-19(26)23-21(15)20/h4-7,12H,2-3,8-11H2,1H3,(H,23,26).
What are the key properties of 2-(1-acetylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-5-one?
2-(1-acetylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-5-one has a molecular weight of 368.86 g/mol, XLogP of 3.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-5-one is sourced from PubChem (CID 19909633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).