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

C21H24ClN3O — CID 59880621

IUPAC1-[(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
SMILESCC(=O)[C@H]1CN(C2c3ccccc3CCc3cc(Cl)cnc32)CCN1C
InChIInChI=1S/C21H24ClN3O/c1-14(26)19-13-25(10-9-24(19)2)21-18-6-4-3-5-15(18)7-8-16-11-17(22)12-23-20(16)21/h3-6,11-12,19,21H,7-10,13H2,1-2H3/t19-,21?/m1/s1
InChIKeyLFPDFAOJDRREPL-YMBRHYMPSA-N
MW369.90 g/mol
LogP3.13
Rot. Bonds2

About 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

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 (PubChem CID 59880621) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID59880621
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name1-[(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
SMILESCC(=O)[C@H]1CN(C2c3ccccc3CCc3cc(Cl)cnc32)CCN1C
InChIInChI=1S/C21H24ClN3O/c1-14(26)19-13-25(10-9-24(19)2)21-18-6-4-3-5-15(18)7-8-16-11-17(22)12-23-20(16)21/h3-6,11-12,19,21H,7-10,13H2,1-2H3/t19-,21?/m1/s1
InChIKeyLFPDFAOJDRREPL-YMBRHYMPSA-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-[(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 with MolForge

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Related Compounds

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-[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-[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
(2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 59880638
sodium (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylate
CID 160679803
tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
CID 142001984
(2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-N-cyclohexyl-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide
CID 10211578
cyclohexyl (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate
CID 10240247
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-[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
2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone
CID 10371319

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@H]1CN(C2c3ccccc3CCc3cc(Cl)cnc32)CCN1C.
What is the InChIKey of 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?
The InChIKey is LFPDFAOJDRREPL-YMBRHYMPSA-N. The full InChI is InChI=1S/C21H24ClN3O/c1-14(26)19-13-25(10-9-24(19)2)21-18-6-4-3-5-15(18)7-8-16-11-17(22)12-23-20(16)21/h3-6,11-12,19,21H,7-10,13H2,1-2H3/t19-,21?/m1/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 59880621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).