[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]-(6-methoxy-3-pyridinyl)methanone

C26H24ClN3O2 — CID 11744258

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]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cn1
InChIInChI=1S/C26H24ClN3O2/c1-32-23-9-6-20(16-29-23)26(31)30-13-10-17(11-14-30)24-22-8-7-21(27)15-19(22)5-4-18-3-2-12-28-25(18)24/h2-3,6-9,12,15-16H,4-5,10-11,13-14H2,1H3
InChIKeyDUFKJULYEXQXBI-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.98
Rot. Bonds2

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]-(6-methoxy-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]-(6-methoxy-3-pyridinyl)methanone (PubChem CID 11744258) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 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]-(6-methoxy-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]-(6-methoxy-3-pyridinyl)methanone
PubChem CID11744258
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
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]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cn1
InChIInChI=1S/C26H24ClN3O2/c1-32-23-9-6-20(16-29-23)26(31)30-13-10-17(11-14-30)24-22-8-7-21(27)15-19(22)5-4-18-3-2-12-28-25(18)24/h2-3,6-9,12,15-16H,4-5,10-11,13-14H2,1H3
InChIKeyDUFKJULYEXQXBI-UHFFFAOYSA-N
XLogP4.98
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-(6-methoxy-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]-(6-methoxy-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]-(6-methoxy-3-pyridinyl)methanone (CID 11744258) 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]-(6-methoxy-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]-(6-methoxy-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]-(6-methoxy-3-pyridinyl)methanone is COc1ccc(C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cn1.
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]-(6-methoxy-3-pyridinyl)methanone?
The InChIKey is DUFKJULYEXQXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-32-23-9-6-20(16-29-23)26(31)30-13-10-17(11-14-30)24-22-8-7-21(27)15-19(22)5-4-18-3-2-12-28-25(18)24/h2-3,6-9,12,15-16H,4-5,10-11,13-14H2,1H3.
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]-(6-methoxy-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]-(6-methoxy-3-pyridinyl)methanone has a molecular weight of 445.95 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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]-(6-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 11744258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).