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

C25H37N5O2 — CID 92551653

IUPAC11-cyclohexyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)(C)C(=O)N1CCC(c2cc3nc4c(c(=O)n3[nH]2)CN(C2CCCCC2)CC4)CC1
InChIInChI=1S/C25H37N5O2/c1-25(2,3)24(32)28-12-9-17(10-13-28)21-15-22-26-20-11-14-29(18-7-5-4-6-8-18)16-19(20)23(31)30(22)27-21/h15,17-18,27H,4-14,16H2,1-3H3
InChIKeyKRCCDHYJIXLEDC-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.47
Rot. Bonds2

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

11-cyclohexyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 92551653) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 11-cyclohexyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-cyclohexyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID92551653
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name11-cyclohexyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)(C)C(=O)N1CCC(c2cc3nc4c(c(=O)n3[nH]2)CN(C2CCCCC2)CC4)CC1
InChIInChI=1S/C25H37N5O2/c1-25(2,3)24(32)28-12-9-17(10-13-28)21-15-22-26-20-11-14-29(18-7-5-4-6-8-18)16-19(20)23(31)30(22)27-21/h15,17-18,27H,4-14,16H2,1-3H3
InChIKeyKRCCDHYJIXLEDC-UHFFFAOYSA-N
XLogP3.47
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-cyclohexyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-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-cyclohexyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-cyclohexyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 92551653) is 11-cyclohexyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-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-cyclohexyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-cyclohexyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(C)(C)C(=O)N1CCC(c2cc3nc4c(c(=O)n3[nH]2)CN(C2CCCCC2)CC4)CC1.
What is the InChIKey of 11-cyclohexyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is KRCCDHYJIXLEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-25(2,3)24(32)28-12-9-17(10-13-28)21-15-22-26-20-11-14-29(18-7-5-4-6-8-18)16-19(20)23(31)30(22)27-21/h15,17-18,27H,4-14,16H2,1-3H3.
What are the key properties of 11-cyclohexyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-cyclohexyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 439.60 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclohexyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 92551653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).