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

C24H33N5O3 — CID 110227096

IUPAC5-[1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(oxan-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(C1CCC1)N1CCCC(c2cc3nc4c(c(=O)n3[nH]2)CN(C2CCOCC2)CC4)C1
InChIInChI=1S/C24H33N5O3/c30-23(16-3-1-4-16)28-9-2-5-17(14-28)21-13-22-25-20-6-10-27(18-7-11-32-12-8-18)15-19(20)24(31)29(22)26-21/h13,16-18,26H,1-12,14-15H2
InChIKeyKLNUEMLYKZZYIK-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.07
Rot. Bonds3

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

5-[1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(oxan-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 110227096) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 5-[1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(oxan-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-[1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(oxan-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID110227096
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name5-[1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(oxan-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(C1CCC1)N1CCCC(c2cc3nc4c(c(=O)n3[nH]2)CN(C2CCOCC2)CC4)C1
InChIInChI=1S/C24H33N5O3/c30-23(16-3-1-4-16)28-9-2-5-17(14-28)21-13-22-25-20-6-10-27(18-7-11-32-12-8-18)15-19(20)24(31)29(22)26-21/h13,16-18,26H,1-12,14-15H2
InChIKeyKLNUEMLYKZZYIK-UHFFFAOYSA-N
XLogP2.07
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(oxan-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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Related Compounds

5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-11-cyclopentyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92567762
5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92579324
5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079843
5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-11-(cyclopropanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227312
11-(cyclobutanecarbonyl)-5-[1-(cyclopropanecarbonyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110229203
11-(oxan-4-yl)-5-(1-prop-2-enylsulfonylpyrrolidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227316
11-(cyclobutanecarbonyl)-5-[(2S)-1-propanoylpiperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98083442
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
5-[(3S)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92585719
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
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-methoxyacetyl)piperidin-3-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227083

Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(oxan-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-[1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(oxan-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 110227096) is 5-[1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(oxan-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 5-[1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(oxan-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-[1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(oxan-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(C1CCC1)N1CCCC(c2cc3nc4c(c(=O)n3[nH]2)CN(C2CCOCC2)CC4)C1.
What is the InChIKey of 5-[1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(oxan-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is KLNUEMLYKZZYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c30-23(16-3-1-4-16)28-9-2-5-17(14-28)21-13-22-25-20-6-10-27(18-7-11-32-12-8-18)15-19(20)24(31)29(22)26-21/h13,16-18,26H,1-12,14-15H2.
What are the key properties of 5-[1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(oxan-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-[1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(oxan-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 439.56 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(oxan-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 110227096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).