11-(cyclohexanecarbonyl)-5-[1-(cyclohexanecarbonyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C28H39N5O3 — CID 46951270

IUPAC11-(cyclohexanecarbonyl)-5-[1-(cyclohexanecarbonyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(C1CCCCC1)N1CCc2nc3cc(C4CCCN(C(=O)C5CCCCC5)C4)[nH]n3c(=O)c2C1
InChIInChI=1S/C28H39N5O3/c34-26(19-8-3-1-4-9-19)31-14-7-12-21(17-31)24-16-25-29-23-13-15-32(18-22(23)28(36)33(25)30-24)27(35)20-10-5-2-6-11-20/h16,19-21,30H,1-15,17-18H2
InChIKeyNCZJHAJBRLTKFN-UHFFFAOYSA-N
MW493.65 g/mol
LogP3.77
Rot. Bonds3

About 11-(cyclohexanecarbonyl)-5-[1-(cyclohexanecarbonyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(cyclohexanecarbonyl)-5-[1-(cyclohexanecarbonyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 46951270) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 11-(cyclohexanecarbonyl)-5-[1-(cyclohexanecarbonyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(cyclohexanecarbonyl)-5-[1-(cyclohexanecarbonyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID46951270
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name11-(cyclohexanecarbonyl)-5-[1-(cyclohexanecarbonyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(C1CCCCC1)N1CCc2nc3cc(C4CCCN(C(=O)C5CCCCC5)C4)[nH]n3c(=O)c2C1
InChIInChI=1S/C28H39N5O3/c34-26(19-8-3-1-4-9-19)31-14-7-12-21(17-31)24-16-25-29-23-13-15-32(18-22(23)28(36)33(25)30-24)27(35)20-10-5-2-6-11-20/h16,19-21,30H,1-15,17-18H2
InChIKeyNCZJHAJBRLTKFN-UHFFFAOYSA-N
XLogP3.77
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(cyclohexanecarbonyl)-5-[1-(cyclohexanecarbonyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(cyclohexanecarbonyl)-5-[1-(cyclohexanecarbonyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(cyclohexanecarbonyl)-5-[1-(cyclohexanecarbonyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 46951270) is 11-(cyclohexanecarbonyl)-5-[1-(cyclohexanecarbonyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-(cyclohexanecarbonyl)-5-[1-(cyclohexanecarbonyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(cyclohexanecarbonyl)-5-[1-(cyclohexanecarbonyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(C1CCCCC1)N1CCc2nc3cc(C4CCCN(C(=O)C5CCCCC5)C4)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-(cyclohexanecarbonyl)-5-[1-(cyclohexanecarbonyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is NCZJHAJBRLTKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3/c34-26(19-8-3-1-4-9-19)31-14-7-12-21(17-31)24-16-25-29-23-13-15-32(18-22(23)28(36)33(25)30-24)27(35)20-10-5-2-6-11-20/h16,19-21,30H,1-15,17-18H2.
What are the key properties of 11-(cyclohexanecarbonyl)-5-[1-(cyclohexanecarbonyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(cyclohexanecarbonyl)-5-[1-(cyclohexanecarbonyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 493.65 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(cyclohexanecarbonyl)-5-[1-(cyclohexanecarbonyl)piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 46951270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).