1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentan-1-one

C29H31NO — CID 58453011

IUPAC1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentan-1-one
SMILESCCCCC(=O)c1cc2c3c(c1)C(c1ccccc1)CCN3CCC2c1ccccc1
InChIInChI=1S/C29H31NO/c1-2-3-14-28(31)23-19-26-24(21-10-6-4-7-11-21)15-17-30-18-16-25(27(20-23)29(26)30)22-12-8-5-9-13-22/h4-13,19-20,24-25H,2-3,14-18H2,1H3
InChIKeyIBZMINKSHJCGPQ-UHFFFAOYSA-N
MW409.57 g/mol
LogP6.94
Rot. Bonds6

About 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentan-1-one

1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentan-1-one (PubChem CID 58453011) has the molecular formula C29H31NO and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentan-1-one.

Molecular Properties

Compound Name1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentan-1-one
PubChem CID58453011
Molecular FormulaC29H31NO
Molecular Weight409.57 g/mol
Exact Mass409.24
IUPAC Name1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentan-1-one
SMILESCCCCC(=O)c1cc2c3c(c1)C(c1ccccc1)CCN3CCC2c1ccccc1
InChIInChI=1S/C29H31NO/c1-2-3-14-28(31)23-19-26-24(21-10-6-4-7-11-21)15-17-30-18-16-25(27(20-23)29(26)30)22-12-8-5-9-13-22/h4-13,19-20,24-25H,2-3,14-18H2,1H3
InChIKeyIBZMINKSHJCGPQ-UHFFFAOYSA-N
XLogP6.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentan-1-one?
The IUPAC name of 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentan-1-one (CID 58453011) is 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentan-1-one.
What is the SMILES notation for 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentan-1-one?
The canonical SMILES for 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentan-1-one is CCCCC(=O)c1cc2c3c(c1)C(c1ccccc1)CCN3CCC2c1ccccc1.
What is the InChIKey of 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentan-1-one?
The InChIKey is IBZMINKSHJCGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO/c1-2-3-14-28(31)23-19-26-24(21-10-6-4-7-11-21)15-17-30-18-16-25(27(20-23)29(26)30)22-12-8-5-9-13-22/h4-13,19-20,24-25H,2-3,14-18H2,1H3.
What are the key properties of 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentan-1-one?
1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentan-1-one has a molecular weight of 409.57 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentan-1-one is sourced from PubChem (CID 58453011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).