[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]-(5-methyl-3-pyridinyl)methanone

C26H24ClN3O — CID 10365366

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]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIInChI=1S/C26H24ClN3O/c1-17-13-21(16-28-15-17)26(31)30-11-8-18(9-12-30)24-23-7-6-22(27)14-20(23)5-4-19-3-2-10-29-25(19)24/h2-3,6-7,10,13-16H,4-5,8-9,11-12H2,1H3
InChIKeyWNAGDOYJHMJPBN-UHFFFAOYSA-N
MW429.95 g/mol
LogP5.28
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]-(5-methyl-3-pyridinyl)methanone

[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]-(5-methyl-3-pyridinyl)methanone (PubChem CID 10365366) has the molecular formula C26H24ClN3O and a molecular weight of 429.95 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]-(5-methyl-3-pyridinyl)methanone.

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]-(5-methyl-3-pyridinyl)methanone
PubChem CID10365366
Molecular FormulaC26H24ClN3O
Molecular Weight429.95 g/mol
Exact Mass429.16
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]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIInChI=1S/C26H24ClN3O/c1-17-13-21(16-28-15-17)26(31)30-11-8-18(9-12-30)24-23-7-6-22(27)14-20(23)5-4-19-3-2-10-29-25(19)24/h2-3,6-7,10,13-16H,4-5,8-9,11-12H2,1H3
InChIKeyWNAGDOYJHMJPBN-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-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone 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]-(5-methyl-3-pyridinyl)methanone?
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]-(5-methyl-3-pyridinyl)methanone (CID 10365366) 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]-(5-methyl-3-pyridinyl)methanone.
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]-(5-methyl-3-pyridinyl)methanone?
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]-(5-methyl-3-pyridinyl)methanone is Cc1cncc(C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1.
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]-(5-methyl-3-pyridinyl)methanone?
The InChIKey is WNAGDOYJHMJPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O/c1-17-13-21(16-28-15-17)26(31)30-11-8-18(9-12-30)24-23-7-6-22(27)14-20(23)5-4-19-3-2-10-29-25(19)24/h2-3,6-7,10,13-16H,4-5,8-9,11-12H2,1H3.
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]-(5-methyl-3-pyridinyl)methanone?
[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]-(5-methyl-3-pyridinyl)methanone 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-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 10365366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).