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

C26H31ClN4O — CID 18715431

IUPAC1-[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
SMILESCN1CCN(CC(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1
InChIInChI=1S/C26H31ClN4O/c1-29-13-15-30(16-14-29)18-24(32)31-11-8-19(9-12-31)25-23-7-6-22(27)17-21(23)5-4-20-3-2-10-28-26(20)25/h2-3,6-7,10,17H,4-5,8-9,11-16,18H2,1H3
InChIKeyJUYXOBKNJLXHJS-UHFFFAOYSA-N
MW451.01 g/mol
LogP3.51
Rot. Bonds2

About 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

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 (PubChem CID 18715431) has the molecular formula C26H31ClN4O and a molecular weight of 451.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID18715431
Molecular FormulaC26H31ClN4O
Molecular Weight451.01 g/mol
Exact Mass450.22
IUPAC Name1-[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
SMILESCN1CCN(CC(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1
InChIInChI=1S/C26H31ClN4O/c1-29-13-15-30(16-14-29)18-24(32)31-11-8-19(9-12-31)25-23-7-6-22(27)17-21(23)5-4-20-3-2-10-28-26(20)25/h2-3,6-7,10,17H,4-5,8-9,11-16,18H2,1H3
InChIKeyJUYXOBKNJLXHJS-UHFFFAOYSA-N
XLogP3.51
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.01
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(4-methylpiperazin-1-yl)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 170271718
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
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
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)piperidine-1-carbohydrazide
CID 171109565
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
methyl 6-[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]hexanoate
CID 178031502
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
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
13-chloro-2-[1-(3-chloropropyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 71723162
(2,5-dioxopyrrolidin-1-yl) 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 118729362

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(CC(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is JUYXOBKNJLXHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O/c1-29-13-15-30(16-14-29)18-24(32)31-11-8-19(9-12-31)25-23-7-6-22(27)17-21(23)5-4-20-3-2-10-28-26(20)25/h2-3,6-7,10,17H,4-5,8-9,11-16,18H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 451.01 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18715431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).