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

C26H33ClN4O — CID 10599760

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-methylpiperidin-3-yl)ethanone
SMILESCN1CCCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1
InChIInChI=1S/C26H33ClN4O/c1-29-11-3-4-19(18-29)16-24(32)30-12-14-31(15-13-30)26-23-9-8-22(27)17-21(23)7-6-20-5-2-10-28-25(20)26/h2,5,8-10,17,19,26H,3-4,6-7,11-16,18H2,1H3
InChIKeyUQCMBBXOLPQEEA-UHFFFAOYSA-N
MW453.03 g/mol
LogP3.80
Rot. Bonds3

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-methylpiperidin-3-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-methylpiperidin-3-yl)ethanone (PubChem CID 10599760) has the molecular formula C26H33ClN4O and a molecular weight of 453.03 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-methylpiperidin-3-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-methylpiperidin-3-yl)ethanone
PubChem CID10599760
Molecular FormulaC26H33ClN4O
Molecular Weight453.03 g/mol
Exact Mass452.23
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-methylpiperidin-3-yl)ethanone
SMILESCN1CCCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1
InChIInChI=1S/C26H33ClN4O/c1-29-11-3-4-19(18-29)16-24(32)30-12-14-31(15-13-30)26-23-9-8-22(27)17-21(23)7-6-20-5-2-10-28-25(20)26/h2,5,8-10,17,19,26H,3-4,6-7,11-16,18H2,1H3
InChIKeyUQCMBBXOLPQEEA-UHFFFAOYSA-N
XLogP3.80
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.03
LogP ≤ 53.80
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-methylpiperidin-3-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-methylpiperidin-3-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-methylpiperidin-3-yl)ethanone (CID 10599760) 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-methylpiperidin-3-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-methylpiperidin-3-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-methylpiperidin-3-yl)ethanone is CN1CCCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1.
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-methylpiperidin-3-yl)ethanone?
The InChIKey is UQCMBBXOLPQEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O/c1-29-11-3-4-19(18-29)16-24(32)30-12-14-31(15-13-30)26-23-9-8-22(27)17-21(23)7-6-20-5-2-10-28-25(20)26/h2,5,8-10,17,19,26H,3-4,6-7,11-16,18H2,1H3.
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-yl)piperazin-1-yl]-2-(1-methylpiperidin-3-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-methylpiperidin-3-yl)ethanone has a molecular weight of 453.03 g/mol, XLogP of 3.80, 3 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-methylpiperidin-3-yl)ethanone is sourced from PubChem (CID 10599760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).