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

C27H29ClN4O — CID 59677380

IUPAC3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1-methylimidazol-4-yl)propan-1-one
SMILESCN1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)c3cn(C)cn3)c3cccnc32)CC1
InChIInChI=1S/C27H29ClN4O/c1-31-12-9-18(10-13-31)26-22-7-6-21(28)15-20(22)14-19(23-4-3-11-29-27(23)26)5-8-25(33)24-16-32(2)17-30-24/h3-4,6-7,11,14-18,26H,5,8-10,12-13H2,1-2H3
InChIKeyVLXDQNZGONQRSC-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.46
Rot. Bonds5

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

3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1-methylimidazol-4-yl)propan-1-one (PubChem CID 59677380) has the molecular formula C27H29ClN4O and a molecular weight of 461.01 g/mol. Its IUPAC name is 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1-methylimidazol-4-yl)propan-1-one.

Molecular Properties

Compound Name3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1-methylimidazol-4-yl)propan-1-one
PubChem CID59677380
Molecular FormulaC27H29ClN4O
Molecular Weight461.01 g/mol
Exact Mass460.20
IUPAC Name3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1-methylimidazol-4-yl)propan-1-one
SMILESCN1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)c3cn(C)cn3)c3cccnc32)CC1
InChIInChI=1S/C27H29ClN4O/c1-31-12-9-18(10-13-31)26-22-7-6-21(28)15-20(22)14-19(23-4-3-11-29-27(23)26)5-8-25(33)24-16-32(2)17-30-24/h3-4,6-7,11,14-18,26H,5,8-10,12-13H2,1-2H3
InChIKeyVLXDQNZGONQRSC-UHFFFAOYSA-N
XLogP5.46
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1-methylimidazol-4-yl)propan-1-one 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 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1-methylimidazol-4-yl)propan-1-one?
The IUPAC name of 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1-methylimidazol-4-yl)propan-1-one (CID 59677380) is 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1-methylimidazol-4-yl)propan-1-one.
What is the SMILES notation for 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1-methylimidazol-4-yl)propan-1-one?
The canonical SMILES for 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1-methylimidazol-4-yl)propan-1-one is CN1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)c3cn(C)cn3)c3cccnc32)CC1.
What is the InChIKey of 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1-methylimidazol-4-yl)propan-1-one?
The InChIKey is VLXDQNZGONQRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O/c1-31-12-9-18(10-13-31)26-22-7-6-21(28)15-20(22)14-19(23-4-3-11-29-27(23)26)5-8-25(33)24-16-32(2)17-30-24/h3-4,6-7,11,14-18,26H,5,8-10,12-13H2,1-2H3.
What are the key properties of 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1-methylimidazol-4-yl)propan-1-one?
3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1-methylimidazol-4-yl)propan-1-one has a molecular weight of 461.01 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-(1-methylimidazol-4-yl)propan-1-one is sourced from PubChem (CID 59677380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).