13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C25H27ClN4 — CID 10287840

IUPAC13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCc1nccn1CCC1=Cc2cc(Cl)ccc2C(C2CCNCC2)c2ncccc21
InChIInChI=1S/C25H27ClN4/c1-17-28-12-14-30(17)13-8-19-15-20-16-21(26)4-5-22(20)24(18-6-10-27-11-7-18)25-23(19)3-2-9-29-25/h2-5,9,12,14-16,18,24,27H,6-8,10-11,13H2,1H3
InChIKeyWPLCECDDJZLNTN-UHFFFAOYSA-N
MW418.97 g/mol
LogP5.32
Rot. Bonds4

About 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 10287840) has the molecular formula C25H27ClN4 and a molecular weight of 418.97 g/mol. Its IUPAC name is 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID10287840
Molecular FormulaC25H27ClN4
Molecular Weight418.97 g/mol
Exact Mass418.19
IUPAC Name13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCc1nccn1CCC1=Cc2cc(Cl)ccc2C(C2CCNCC2)c2ncccc21
InChIInChI=1S/C25H27ClN4/c1-17-28-12-14-30(17)13-8-19-15-20-16-21(26)4-5-22(20)24(18-6-10-27-11-7-18)25-23(19)3-2-9-29-25/h2-5,9,12,14-16,18,24,27H,6-8,10-11,13H2,1H3
InChIKeyWPLCECDDJZLNTN-UHFFFAOYSA-N
XLogP5.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 10287840) is 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is Cc1nccn1CCC1=Cc2cc(Cl)ccc2C(C2CCNCC2)c2ncccc21.
What is the InChIKey of 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is WPLCECDDJZLNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4/c1-17-28-12-14-30(17)13-8-19-15-20-16-21(26)4-5-22(20)24(18-6-10-27-11-7-18)25-23(19)3-2-9-29-25/h2-5,9,12,14-16,18,24,27H,6-8,10-11,13H2,1H3.
What are the key properties of 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 418.97 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 10287840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).