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

C22H31N5O2 — CID 92579324

IUPAC5-[(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
SMILESCC(C)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CCC5)C4)[nH]n3c(=O)c2C1
InChIInChI=1S/C22H31N5O2/c1-14(2)25-10-8-18-17(13-25)22(29)27-20(23-18)11-19(24-27)16-7-4-9-26(12-16)21(28)15-5-3-6-15/h11,14-16,24H,3-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyNXGOUJXGPRTQDS-INIZCTEOSA-N
MW397.52 g/mol
LogP2.30
Rot. Bonds3

About 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

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 (PubChem CID 92579324) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID92579324
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name5-[(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
SMILESCC(C)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CCC5)C4)[nH]n3c(=O)c2C1
InChIInChI=1S/C22H31N5O2/c1-14(2)25-10-8-18-17(13-25)22(29)27-20(23-18)11-19(24-27)16-7-4-9-26(12-16)21(28)15-5-3-6-15/h11,14-16,24H,3-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyNXGOUJXGPRTQDS-INIZCTEOSA-N
XLogP2.30
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

5-[1-(cyclopropanecarbonyl)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 92579350
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-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
5-(1-methylsulfonylpiperidin-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 110227267
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
5-[(3S)-1-ethylsulfonylpiperidin-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 92587689
11-propan-2-yl-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227266
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CCC5)C4)[nH]n3c(=O)c2C1.
What is the InChIKey of 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?
The InChIKey is NXGOUJXGPRTQDS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-14(2)25-10-8-18-17(13-25)22(29)27-20(23-18)11-19(24-27)16-7-4-9-26(12-16)21(28)15-5-3-6-15/h11,14-16,24H,3-10,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 397.52 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92579324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).