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

C23H33N5O3 — CID 98080258

IUPAC5-[(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
SMILESCC[C@@H](C)C(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C(C)C)CC4)C1
InChIInChI=1S/C23H33N5O3/c1-5-15(4)22(30)26-9-6-7-16(12-26)19-11-20-24-18-8-10-27(21(29)14(2)3)13-17(18)23(31)28(20)25-19/h11,14-16,25H,5-10,12-13H2,1-4H3/t15-,16+/m1/s1
InChIKeyXGGZXTKTWGZVCO-CVEARBPZSA-N
MW427.55 g/mol
LogP2.32
Rot. Bonds4

About 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

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 (PubChem CID 98080258) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID98080258
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name5-[(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
SMILESCC[C@@H](C)C(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C(C)C)CC4)C1
InChIInChI=1S/C23H33N5O3/c1-5-15(4)22(30)26-9-6-7-16(12-26)19-11-20-24-18-8-10-27(21(29)14(2)3)13-17(18)23(31)28(20)25-19/h11,14-16,25H,5-10,12-13H2,1-4H3/t15-,16+/m1/s1
InChIKeyXGGZXTKTWGZVCO-CVEARBPZSA-N
XLogP2.32
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
11-(2-methoxyacetyl)-5-[(3R)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080319
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-[(3S)-1-[(2R)-2-methylbutanoyl]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 98079846
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
11-(cyclopropanecarbonyl)-5-[(2R)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080488
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
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
6-ethyl-5-methyl-2-[1-(2-methylpropanoyl)piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110214668
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
11-(cyclopropanecarbonyl)-5-[1-(2-methylbutanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227298

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](C)C(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C(C)C)CC4)C1.
What is the InChIKey of 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?
The InChIKey is XGGZXTKTWGZVCO-CVEARBPZSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-5-15(4)22(30)26-9-6-7-16(12-26)19-11-20-24-18-8-10-27(21(29)14(2)3)13-17(18)23(31)28(20)25-19/h11,14-16,25H,5-10,12-13H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 427.55 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98080258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).