11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C28H30N2O2 — CID 78523013

IUPAC11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(C1CCCCC1)N1CC2CC(C1)c1c(-c3ccc4ccccc4c3)ccc(=O)n1C2
InChIInChI=1S/C28H30N2O2/c31-26-13-12-25(23-11-10-20-6-4-5-9-22(20)15-23)27-24-14-19(17-30(26)27)16-29(18-24)28(32)21-7-2-1-3-8-21/h4-6,9-13,15,19,21,24H,1-3,7-8,14,16-18H2
InChIKeyUVIVGTJUNUEJON-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.19
Rot. Bonds2

About 11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78523013) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID78523013
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(C1CCCCC1)N1CC2CC(C1)c1c(-c3ccc4ccccc4c3)ccc(=O)n1C2
InChIInChI=1S/C28H30N2O2/c31-26-13-12-25(23-11-10-20-6-4-5-9-22(20)15-23)27-24-14-19(17-30(26)27)16-29(18-24)28(32)21-7-2-1-3-8-21/h4-6,9-13,15,19,21,24H,1-3,7-8,14,16-18H2
InChIKeyUVIVGTJUNUEJON-UHFFFAOYSA-N
XLogP5.19
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,9S)-3-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144149
(1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7675107
(1R,9S)-11-(1-methylpiperidin-4-yl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7682618
(1S,9R)-N-cyclohexyl-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 162807826
(1R,9R)-3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7674797
3-naphthalen-2-yl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78523033
(1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7675113
(1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7687213
(1R,9S)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144093
(1S,9S)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162818419
(1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162810143
(1R,9R)-N-cyclohexyl-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 9424520

Frequently Asked Questions

What is the IUPAC name of 11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78523013) is 11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(C1CCCCC1)N1CC2CC(C1)c1c(-c3ccc4ccccc4c3)ccc(=O)n1C2.
What is the InChIKey of 11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is UVIVGTJUNUEJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c31-26-13-12-25(23-11-10-20-6-4-5-9-22(20)15-23)27-24-14-19(17-30(26)27)16-29(18-24)28(32)21-7-2-1-3-8-21/h4-6,9-13,15,19,21,24H,1-3,7-8,14,16-18H2.
What are the key properties of 11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 426.56 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(cyclohexanecarbonyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78523013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).