3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H30ClN3O — CID 74579336

IUPAC3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN1CCC(N2CC3CC(C2)c2c(C=Cc4ccc(Cl)cc4)ccc(=O)n2C3)CC1
InChIInChI=1S/C25H30ClN3O/c1-27-12-10-23(11-13-27)28-15-19-14-21(17-28)25-20(6-9-24(30)29(25)16-19)5-2-18-3-7-22(26)8-4-18/h2-9,19,21,23H,10-17H2,1H3
InChIKeyQSNVHUPEOLGEKF-UHFFFAOYSA-N
MW423.99 g/mol
LogP4.19
Rot. Bonds3

About 3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 74579336) has the molecular formula C25H30ClN3O and a molecular weight of 423.99 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID74579336
Molecular FormulaC25H30ClN3O
Molecular Weight423.99 g/mol
Exact Mass423.21
IUPAC Name3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN1CCC(N2CC3CC(C2)c2c(C=Cc4ccc(Cl)cc4)ccc(=O)n2C3)CC1
InChIInChI=1S/C25H30ClN3O/c1-27-12-10-23(11-13-27)28-15-19-14-21(17-28)25-20(6-9-24(30)29(25)16-19)5-2-18-3-7-22(26)8-4-18/h2-9,19,21,23H,10-17H2,1H3
InChIKeyQSNVHUPEOLGEKF-UHFFFAOYSA-N
XLogP4.19
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 74579336) is 3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN1CCC(N2CC3CC(C2)c2c(C=Cc4ccc(Cl)cc4)ccc(=O)n2C3)CC1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is QSNVHUPEOLGEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O/c1-27-12-10-23(11-13-27)28-15-19-14-21(17-28)25-20(6-9-24(30)29(25)16-19)5-2-18-3-7-22(26)8-4-18/h2-9,19,21,23H,10-17H2,1H3.
What are the key properties of 3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 423.99 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 74579336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).