[4-(13-chloro-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

C25H22ClN3O — CID 19909634

IUPAC[4-(13-chloro-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
SMILESO=C(c1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H22ClN3O/c26-21-5-6-22-20(16-21)4-3-18-2-1-11-28-24(18)23(22)17-9-14-29(15-10-17)25(30)19-7-12-27-13-8-19/h1-2,5-8,11-13,16H,3-4,9-10,14-15H2
InChIKeyYFARHZJJIHKWPF-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.97
Rot. Bonds1

About [4-(13-chloro-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-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 19909634) has the molecular formula C25H22ClN3O and a molecular weight of 415.92 g/mol. Its IUPAC name is [4-(13-chloro-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-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 CID19909634
Molecular FormulaC25H22ClN3O
Molecular Weight415.92 g/mol
Exact Mass415.15
IUPAC Name[4-(13-chloro-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
SMILESO=C(c1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H22ClN3O/c26-21-5-6-22-20(16-21)4-3-18-2-1-11-28-24(18)23(22)17-9-14-29(15-10-17)25(30)19-7-12-27-13-8-19/h1-2,5-8,11-13,16H,3-4,9-10,14-15H2
InChIKeyYFARHZJJIHKWPF-UHFFFAOYSA-N
XLogP4.97
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(13-chloro-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-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-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 19909634) is [4-(13-chloro-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-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-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 O=C(c1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of [4-(13-chloro-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 YFARHZJJIHKWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O/c26-21-5-6-22-20(16-21)4-3-18-2-1-11-28-24(18)23(22)17-9-14-29(15-10-17)25(30)19-7-12-27-13-8-19/h1-2,5-8,11-13,16H,3-4,9-10,14-15H2.
What are the key properties of [4-(13-chloro-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-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 415.92 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(13-chloro-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 19909634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).