1-[2-[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]ethyl]triazole-4-carboxamide

C24H25ClN6O — CID 162714927

IUPAC1-[2-[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]ethyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(CCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)nn1
InChIInChI=1S/C24H25ClN6O/c25-19-5-6-20-18(14-19)4-3-17-2-1-9-27-23(17)22(20)16-7-10-30(11-8-16)12-13-31-15-21(24(26)32)28-29-31/h1-2,5-6,9,14-15H,3-4,7-8,10-13H2,(H2,26,32)
InChIKeyIFBYXIJVNATMHB-UHFFFAOYSA-N
MW448.96 g/mol
LogP3.12
Rot. Bonds4

About 1-[2-[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]ethyl]triazole-4-carboxamide

1-[2-[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]ethyl]triazole-4-carboxamide (PubChem CID 162714927) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is 1-[2-[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]ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[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]ethyl]triazole-4-carboxamide
PubChem CID162714927
Molecular FormulaC24H25ClN6O
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC Name1-[2-[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]ethyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(CCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)nn1
InChIInChI=1S/C24H25ClN6O/c25-19-5-6-20-18(14-19)4-3-17-2-1-9-27-23(17)22(20)16-7-10-30(11-8-16)12-13-31-15-21(24(26)32)28-29-31/h1-2,5-6,9,14-15H,3-4,7-8,10-13H2,(H2,26,32)
InChIKeyIFBYXIJVNATMHB-UHFFFAOYSA-N
XLogP3.12
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[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]ethyl]triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[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]ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-[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]ethyl]triazole-4-carboxamide (CID 162714927) is 1-[2-[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]ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-[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]ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-[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]ethyl]triazole-4-carboxamide is NC(=O)c1cn(CCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)nn1.
What is the InChIKey of 1-[2-[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]ethyl]triazole-4-carboxamide?
The InChIKey is IFBYXIJVNATMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O/c25-19-5-6-20-18(14-19)4-3-17-2-1-9-27-23(17)22(20)16-7-10-30(11-8-16)12-13-31-15-21(24(26)32)28-29-31/h1-2,5-6,9,14-15H,3-4,7-8,10-13H2,(H2,26,32).
What are the key properties of 1-[2-[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]ethyl]triazole-4-carboxamide?
1-[2-[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]ethyl]triazole-4-carboxamide has a molecular weight of 448.96 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[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]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 162714927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).