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

C26H24ClN3O2 — CID 10694662

IUPAC1-[4-(13-chloro-6-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(O)cnc32)CC1
InChIInChI=1S/C26H24ClN3O2/c27-21-3-4-23-19(14-21)1-2-20-15-22(31)16-29-26(20)25(23)18-7-11-30(12-8-18)24(32)13-17-5-9-28-10-6-17/h3-6,9-10,14-16,31H,1-2,7-8,11-13H2
InChIKeyJXWBBAHAFGINSK-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.60
Rot. Bonds2

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

1-[4-(13-chloro-6-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 10694662) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 1-[4-(13-chloro-6-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[4-(13-chloro-6-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
PubChem CID10694662
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC Name1-[4-(13-chloro-6-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(O)cnc32)CC1
InChIInChI=1S/C26H24ClN3O2/c27-21-3-4-23-19(14-21)1-2-20-15-22(31)16-29-26(20)25(23)18-7-11-30(12-8-18)24(32)13-17-5-9-28-10-6-17/h3-6,9-10,14-16,31H,1-2,7-8,11-13H2
InChIKeyJXWBBAHAFGINSK-UHFFFAOYSA-N
XLogP4.60
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(13-chloro-6-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[4-(13-chloro-6-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone (CID 10694662) is 1-[4-(13-chloro-6-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[4-(13-chloro-6-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[4-(13-chloro-6-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone is O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(O)cnc32)CC1.
What is the InChIKey of 1-[4-(13-chloro-6-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is JXWBBAHAFGINSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c27-21-3-4-23-19(14-21)1-2-20-15-22(31)16-29-26(20)25(23)18-7-11-30(12-8-18)24(32)13-17-5-9-28-10-6-17/h3-6,9-10,14-16,31H,1-2,7-8,11-13H2.
What are the key properties of 1-[4-(13-chloro-6-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
1-[4-(13-chloro-6-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 445.95 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(13-chloro-6-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 10694662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).