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

C27H26ClN3 — CID 89390412

IUPAC13-chloro-2-[1-(3-pyridin-4-ylprop-1-en-2-yl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESC=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C27H26ClN3/c1-19(17-20-8-13-29-14-9-20)31-15-10-21(11-16-31)26-25-7-6-24(28)18-23(25)5-4-22-3-2-12-30-27(22)26/h2-3,6-9,12-14,18H,1,4-5,10-11,15-17H2
InChIKeyPRKQAUJVBJWFEE-UHFFFAOYSA-N
MW427.98 g/mol
LogP5.88
Rot. Bonds3

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

13-chloro-2-[1-(3-pyridin-4-ylprop-1-en-2-yl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 89390412) has the molecular formula C27H26ClN3 and a molecular weight of 427.98 g/mol. Its IUPAC name is 13-chloro-2-[1-(3-pyridin-4-ylprop-1-en-2-yl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name13-chloro-2-[1-(3-pyridin-4-ylprop-1-en-2-yl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID89390412
Molecular FormulaC27H26ClN3
Molecular Weight427.98 g/mol
Exact Mass427.18
IUPAC Name13-chloro-2-[1-(3-pyridin-4-ylprop-1-en-2-yl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESC=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C27H26ClN3/c1-19(17-20-8-13-29-14-9-20)31-15-10-21(11-16-31)26-25-7-6-24(28)18-23(25)5-4-22-3-2-12-30-27(22)26/h2-3,6-9,12-14,18H,1,4-5,10-11,15-17H2
InChIKeyPRKQAUJVBJWFEE-UHFFFAOYSA-N
XLogP5.88
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-[1-(3-pyridin-4-ylprop-1-en-2-yl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 13-chloro-2-[1-(3-pyridin-4-ylprop-1-en-2-yl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 89390412) is 13-chloro-2-[1-(3-pyridin-4-ylprop-1-en-2-yl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 13-chloro-2-[1-(3-pyridin-4-ylprop-1-en-2-yl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 13-chloro-2-[1-(3-pyridin-4-ylprop-1-en-2-yl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is C=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 13-chloro-2-[1-(3-pyridin-4-ylprop-1-en-2-yl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is PRKQAUJVBJWFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3/c1-19(17-20-8-13-29-14-9-20)31-15-10-21(11-16-31)26-25-7-6-24(28)18-23(25)5-4-22-3-2-12-30-27(22)26/h2-3,6-9,12-14,18H,1,4-5,10-11,15-17H2.
What are the key properties of 13-chloro-2-[1-(3-pyridin-4-ylprop-1-en-2-yl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
13-chloro-2-[1-(3-pyridin-4-ylprop-1-en-2-yl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 427.98 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-[1-(3-pyridin-4-ylprop-1-en-2-yl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 89390412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).