1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone

C26H31ClN4O — CID 10575577

IUPAC1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4C=Cc4cccnc43)CC2)CC1
InChIInChI=1S/C26H31ClN4O/c1-29-11-8-19(9-12-29)17-24(32)30-13-15-31(16-14-30)26-23-7-6-22(27)18-21(23)5-4-20-3-2-10-28-25(20)26/h2-7,10,18-19,26H,8-9,11-17H2,1H3
InChIKeyDKRDFSPYRXMVKM-UHFFFAOYSA-N
MW451.01 g/mol
LogP4.18
Rot. Bonds3

About 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone

1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone (PubChem CID 10575577) has the molecular formula C26H31ClN4O and a molecular weight of 451.01 g/mol. Its IUPAC name is 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
PubChem CID10575577
Molecular FormulaC26H31ClN4O
Molecular Weight451.01 g/mol
Exact Mass450.22
IUPAC Name1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4C=Cc4cccnc43)CC2)CC1
InChIInChI=1S/C26H31ClN4O/c1-29-11-8-19(9-12-29)17-24(32)30-13-15-31(16-14-30)26-23-7-6-22(27)18-21(23)5-4-20-3-2-10-28-25(20)26/h2-7,10,18-19,26H,8-9,11-17H2,1H3
InChIKeyDKRDFSPYRXMVKM-UHFFFAOYSA-N
XLogP4.18
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.01
LogP ≤ 54.18
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),4,6,9,12,14-heptaen-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-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The IUPAC name of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone (CID 10575577) is 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-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),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone is CN1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4C=Cc4cccnc43)CC2)CC1.
What is the InChIKey of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The InChIKey is DKRDFSPYRXMVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O/c1-29-11-8-19(9-12-29)17-24(32)30-13-15-31(16-14-30)26-23-7-6-22(27)18-21(23)5-4-20-3-2-10-28-25(20)26/h2-7,10,18-19,26H,8-9,11-17H2,1H3.
What are the key properties of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone has a molecular weight of 451.01 g/mol, XLogP of 4.18, 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),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone is sourced from PubChem (CID 10575577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).