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

C25H37N5O2 — CID 98079515

IUPAC5-[1-(cyclohexylmethyl)piperidin-4-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)C(=O)N1CCc2nc3cc(C4CCN(CC5CCCCC5)CC4)[nH]n3c(=O)c2C1
InChIInChI=1S/C25H37N5O2/c1-17(2)24(31)29-13-10-21-20(16-29)25(32)30-23(26-21)14-22(27-30)19-8-11-28(12-9-19)15-18-6-4-3-5-7-18/h14,17-19,27H,3-13,15-16H2,1-2H3
InChIKeyMURUSBARDTVGRJ-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.32
Rot. Bonds4

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

5-[1-(cyclohexylmethyl)piperidin-4-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98079515) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 5-[1-(cyclohexylmethyl)piperidin-4-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-[1-(cyclohexylmethyl)piperidin-4-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID98079515
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name5-[1-(cyclohexylmethyl)piperidin-4-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)C(=O)N1CCc2nc3cc(C4CCN(CC5CCCCC5)CC4)[nH]n3c(=O)c2C1
InChIInChI=1S/C25H37N5O2/c1-17(2)24(31)29-13-10-21-20(16-29)25(32)30-23(26-21)14-22(27-30)19-8-11-28(12-9-19)15-18-6-4-3-5-7-18/h14,17-19,27H,3-13,15-16H2,1-2H3
InChIKeyMURUSBARDTVGRJ-UHFFFAOYSA-N
XLogP3.32
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

11-(2-methylpropanoyl)-5-[1-(2-methylpropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227286
5-[(2R)-1-cyclohexylpiperidin-2-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98083390
5-[(2R)-1-acetylpiperidin-2-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553127
5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080258
11-(2-methylpropanoyl)-5-(1-propanoylpiperidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227288
5-[1-(cyclohexylmethyl)pyrrolidin-2-yl]-12-(2-methylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227218
5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553141
5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227246
11-acetyl-5-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553013
5-[(2R)-1-(2-methylpropanoyl)piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080455
11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079932
5-[1-(2-ethylbutanoyl)piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 95849584

Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclohexylmethyl)piperidin-4-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-[1-(cyclohexylmethyl)piperidin-4-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98079515) is 5-[1-(cyclohexylmethyl)piperidin-4-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-[1-(cyclohexylmethyl)piperidin-4-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-[1-(cyclohexylmethyl)piperidin-4-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(C)C(=O)N1CCc2nc3cc(C4CCN(CC5CCCCC5)CC4)[nH]n3c(=O)c2C1.
What is the InChIKey of 5-[1-(cyclohexylmethyl)piperidin-4-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is MURUSBARDTVGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-17(2)24(31)29-13-10-21-20(16-29)25(32)30-23(26-21)14-22(27-30)19-8-11-28(12-9-19)15-18-6-4-3-5-7-18/h14,17-19,27H,3-13,15-16H2,1-2H3.
What are the key properties of 5-[1-(cyclohexylmethyl)piperidin-4-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-[1-(cyclohexylmethyl)piperidin-4-yl]-11-(2-methylpropanoyl)-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 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclohexylmethyl)piperidin-4-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 98079515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).