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

C23H33N5O3 — CID 92553141

IUPAC5-[(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
SMILESCC(C)C(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C(C)(C)C)C4)[nH]n3c(=O)c2C1
InChIInChI=1S/C23H33N5O3/c1-14(2)20(29)26-10-8-17-16(13-26)21(30)28-19(24-17)11-18(25-28)15-7-6-9-27(12-15)22(31)23(3,4)5/h11,14-15,25H,6-10,12-13H2,1-5H3/t15-/m0/s1
InChIKeyGZQZWSMVTOMEKC-HNNXBMFYSA-N
MW427.55 g/mol
LogP2.32
Rot. Bonds2

About 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

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 (PubChem CID 92553141) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID92553141
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name5-[(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
SMILESCC(C)C(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C(C)(C)C)C4)[nH]n3c(=O)c2C1
InChIInChI=1S/C23H33N5O3/c1-14(2)20(29)26-10-8-17-16(13-26)21(30)28-19(24-17)11-18(25-28)15-7-6-9-27(12-15)22(31)23(3,4)5/h11,14-15,25H,6-10,12-13H2,1-5H3/t15-/m0/s1
InChIKeyGZQZWSMVTOMEKC-HNNXBMFYSA-N
XLogP2.32
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C(C)(C)C)C4)[nH]n3c(=O)c2C1.
What is the InChIKey of 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?
The InChIKey is GZQZWSMVTOMEKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-14(2)20(29)26-10-8-17-16(13-26)21(30)28-19(24-17)11-18(25-28)15-7-6-9-27(12-15)22(31)23(3,4)5/h11,14-15,25H,6-10,12-13H2,1-5H3/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 427.55 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92553141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).