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

C21H24ClN3O — CID 18713261

IUPAC1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]ethanone
SMILESCC(=O)C1CN(C2c3ccc(Cl)cc3CCc3cccnc32)CCN1C
InChIInChI=1S/C21H24ClN3O/c1-14(26)19-13-25(11-10-24(19)2)21-18-8-7-17(22)12-16(18)6-5-15-4-3-9-23-20(15)21/h3-4,7-9,12,19,21H,5-6,10-11,13H2,1-2H3
InChIKeyNGOVVEWEOBAEFX-UHFFFAOYSA-N
MW369.90 g/mol
LogP3.13
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-yl)-1-methylpiperazin-2-yl]ethanone

1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]ethanone (PubChem CID 18713261) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 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-yl)-1-methylpiperazin-2-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-yl)-1-methylpiperazin-2-yl]ethanone
PubChem CID18713261
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]ethanone
SMILESCC(=O)C1CN(C2c3ccc(Cl)cc3CCc3cccnc32)CCN1C
InChIInChI=1S/C21H24ClN3O/c1-14(26)19-13-25(11-10-24(19)2)21-18-8-7-17(22)12-16(18)6-5-15-4-3-9-23-20(15)21/h3-4,7-9,12,19,21H,5-6,10-11,13H2,1-2H3
InChIKeyNGOVVEWEOBAEFX-UHFFFAOYSA-N
XLogP3.13
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.13
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-yl)-1-methylpiperazin-2-yl]ethanone with MolForge

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Related Compounds

1-[4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone
CID 59880675
1-[(2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperazin-2-yl]ethanone
CID 59880935
1-[(2R)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]ethanone
CID 59880888
1-[(2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-methylpiperazin-2-yl]ethanone
CID 59880621
1-[4-[4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 10766655
1-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 10504414
(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 18712876
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 10366632
2-(1-acetylpiperidin-4-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone
CID 10790910
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-yl)ethanone
CID 10599760
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide
CID 10646414
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-4-ylpiperazine-1-carboxamide
CID 10550770

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-yl)-1-methylpiperazin-2-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-yl)-1-methylpiperazin-2-yl]ethanone (CID 18713261) is 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-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-yl)-1-methylpiperazin-2-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-yl)-1-methylpiperazin-2-yl]ethanone is CC(=O)C1CN(C2c3ccc(Cl)cc3CCc3cccnc32)CCN1C.
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-yl)-1-methylpiperazin-2-yl]ethanone?
The InChIKey is NGOVVEWEOBAEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O/c1-14(26)19-13-25(11-10-24(19)2)21-18-8-7-17(22)12-16(18)6-5-15-4-3-9-23-20(15)21/h3-4,7-9,12,19,21H,5-6,10-11,13H2,1-2H3.
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-yl)-1-methylpiperazin-2-yl]ethanone?
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-methylpiperazin-2-yl]ethanone has a molecular weight of 369.90 g/mol, XLogP of 3.13, 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-yl)-1-methylpiperazin-2-yl]ethanone is sourced from PubChem (CID 18713261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).