1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone

C26H32Cl2N4O — CID 10814818

IUPAC1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4c(Cl)ccnc43)CC2)CC1
InChIInChI=1S/C26H32Cl2N4O/c1-30-10-7-18(8-11-30)16-24(33)31-12-14-32(15-13-31)26-21-5-3-20(27)17-19(21)2-4-22-23(28)6-9-29-25(22)26/h3,5-6,9,17-18,26H,2,4,7-8,10-16H2,1H3
InChIKeyKUDPIMFKJDNBBT-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.45
Rot. Bonds3

About 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone

1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone (PubChem CID 10814818) has the molecular formula C26H32Cl2N4O and a molecular weight of 487.48 g/mol. Its IUPAC name is 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
PubChem CID10814818
Molecular FormulaC26H32Cl2N4O
Molecular Weight487.48 g/mol
Exact Mass486.20
IUPAC Name1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4c(Cl)ccnc43)CC2)CC1
InChIInChI=1S/C26H32Cl2N4O/c1-30-10-7-18(8-11-30)16-24(33)31-12-14-32(15-13-31)26-21-5-3-20(27)17-19(21)2-4-22-23(28)6-9-29-25(22)26/h3,5-6,9,17-18,26H,2,4,7-8,10-16H2,1H3
InChIKeyKUDPIMFKJDNBBT-UHFFFAOYSA-N
XLogP4.45
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The IUPAC name of 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone (CID 10814818) is 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone is CN1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4c(Cl)ccnc43)CC2)CC1.
What is the InChIKey of 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The InChIKey is KUDPIMFKJDNBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N4O/c1-30-10-7-18(8-11-30)16-24(33)31-12-14-32(15-13-31)26-21-5-3-20(27)17-19(21)2-4-22-23(28)6-9-29-25(22)26/h3,5-6,9,17-18,26H,2,4,7-8,10-16H2,1H3.
What are the key properties of 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone has a molecular weight of 487.48 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone is sourced from PubChem (CID 10814818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).