[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-pyridin-4-ylmethanone

C26H24ClN3O — CID 19875917

IUPAC[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-pyridin-4-ylmethanone
SMILESCc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C26H24ClN3O/c1-17-14-21-3-2-20-15-22(27)4-5-23(20)24(25(21)29-16-17)18-8-12-30(13-9-18)26(31)19-6-10-28-11-7-19/h4-7,10-11,14-16H,2-3,8-9,12-13H2,1H3
InChIKeyWIPZZBOCLPVZKT-UHFFFAOYSA-N
MW429.95 g/mol
LogP5.28
Rot. Bonds1

About [4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-pyridin-4-ylmethanone

[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 19875917) has the molecular formula C26H24ClN3O and a molecular weight of 429.95 g/mol. Its IUPAC name is [4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-pyridin-4-ylmethanone
PubChem CID19875917
Molecular FormulaC26H24ClN3O
Molecular Weight429.95 g/mol
Exact Mass429.16
IUPAC Name[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-pyridin-4-ylmethanone
SMILESCc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C26H24ClN3O/c1-17-14-21-3-2-20-15-22(27)4-5-23(20)24(25(21)29-16-17)18-8-12-30(13-9-18)26(31)19-6-10-28-11-7-19/h4-7,10-11,14-16H,2-3,8-9,12-13H2,1H3
InChIKeyWIPZZBOCLPVZKT-UHFFFAOYSA-N
XLogP5.28
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-pyridin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-pyridin-4-ylmethanone (CID 19875917) is [4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-pyridin-4-ylmethanone is Cc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of [4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is WIPZZBOCLPVZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O/c1-17-14-21-3-2-20-15-22(27)4-5-23(20)24(25(21)29-16-17)18-8-12-30(13-9-18)26(31)19-6-10-28-11-7-19/h4-7,10-11,14-16H,2-3,8-9,12-13H2,1H3.
What are the key properties of [4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-pyridin-4-ylmethanone?
[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 429.95 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 19875917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).