[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone

C25H27ClN2O — CID 20659958

IUPAC[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H27ClN2O/c26-21-9-10-22-20(16-21)8-7-18-6-3-13-27-24(18)23(22)17-11-14-28(15-12-17)25(29)19-4-1-2-5-19/h3,6,9-10,13,16,19H,1-2,4-5,7-8,11-12,14-15H2
InChIKeyCLSFGXDHZABYEV-UHFFFAOYSA-N
MW406.96 g/mol
LogP5.45
Rot. Bonds1

About [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone

[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone (PubChem CID 20659958) has the molecular formula C25H27ClN2O and a molecular weight of 406.96 g/mol. Its IUPAC name is [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone
PubChem CID20659958
Molecular FormulaC25H27ClN2O
Molecular Weight406.96 g/mol
Exact Mass406.18
IUPAC Name[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H27ClN2O/c26-21-9-10-22-20(16-21)8-7-18-6-3-13-27-24(18)23(22)17-11-14-28(15-12-17)25(29)19-4-1-2-5-19/h3,6,9-10,13,16,19H,1-2,4-5,7-8,11-12,14-15H2
InChIKeyCLSFGXDHZABYEV-UHFFFAOYSA-N
XLogP5.45
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.96
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone with MolForge

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Related Compounds

4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbohydrazide
CID 171109565
methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 18337336
13-chloro-2-(1-cyclobutylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 155561547
pyrrolidin-1-ylmethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 170271657
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 170271661
S-ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate
CID 14554128
CID 89157201
CID 89157201
[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone
CID 147951221
ethyl 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetate
CID 14554126
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 18715431
[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(4-nitrophenyl)methanone
CID 163956633
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(diethylaminomethyl)piperidine-1-carboxamide
CID 170271563

Frequently Asked Questions

What is the IUPAC name of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone?
The IUPAC name of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone (CID 20659958) is [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone is O=C(C1CCCC1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone?
The InChIKey is CLSFGXDHZABYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O/c26-21-9-10-22-20(16-21)8-7-18-6-3-13-27-24(18)23(22)17-11-14-28(15-12-17)25(29)19-4-1-2-5-19/h3,6,9-10,13,16,19H,1-2,4-5,7-8,11-12,14-15H2.
What are the key properties of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone?
[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone has a molecular weight of 406.96 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 20659958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).