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-ethylpiperidin-4-yl)ethanone

C27H35ClN4O — CID 10671919

IUPAC1-[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-ethylpiperidin-4-yl)ethanone
SMILESCCN1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1
InChIInChI=1S/C27H35ClN4O/c1-2-30-12-9-20(10-13-30)18-25(33)31-14-16-32(17-15-31)27-24-8-7-23(28)19-22(24)6-5-21-4-3-11-29-26(21)27/h3-4,7-8,11,19-20,27H,2,5-6,9-10,12-18H2,1H3
InChIKeyFMNZYKRFEJMYLF-UHFFFAOYSA-N
MW467.06 g/mol
LogP4.19
Rot. Bonds4

About 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-ethylpiperidin-4-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)piperazin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone (PubChem CID 10671919) has the molecular formula C27H35ClN4O and a molecular weight of 467.06 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)piperazin-1-yl]-2-(1-ethylpiperidin-4-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)piperazin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone
PubChem CID10671919
Molecular FormulaC27H35ClN4O
Molecular Weight467.06 g/mol
Exact Mass466.25
IUPAC Name1-[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-ethylpiperidin-4-yl)ethanone
SMILESCCN1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1
InChIInChI=1S/C27H35ClN4O/c1-2-30-12-9-20(10-13-30)18-25(33)31-14-16-32(17-15-31)27-24-8-7-23(28)19-22(24)6-5-21-4-3-11-29-26(21)27/h3-4,7-8,11,19-20,27H,2,5-6,9-10,12-18H2,1H3
InChIKeyFMNZYKRFEJMYLF-UHFFFAOYSA-N
XLogP4.19
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.06
LogP ≤ 54.19
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)piperazin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone with MolForge

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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)piperazin-1-yl]-2-(1-ethylpiperidin-4-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)piperazin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone (CID 10671919) is 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-ethylpiperidin-4-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)piperazin-1-yl]-2-(1-ethylpiperidin-4-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)piperazin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone is CCN1CCC(CC(=O)N2CCN(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-yl)piperazin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone?
The InChIKey is FMNZYKRFEJMYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O/c1-2-30-12-9-20(10-13-30)18-25(33)31-14-16-32(17-15-31)27-24-8-7-23(28)19-22(24)6-5-21-4-3-11-29-26(21)27/h3-4,7-8,11,19-20,27H,2,5-6,9-10,12-18H2,1H3.
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-yl)piperazin-1-yl]-2-(1-ethylpiperidin-4-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)piperazin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone has a molecular weight of 467.06 g/mol, XLogP of 4.19, 4 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)piperazin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone is sourced from PubChem (CID 10671919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).