5-[(3S)-1-(2-methylpropanoyl)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

C21H31N5O2 — CID 92552967

IUPAC5-[(3S)-1-(2-methylpropanoyl)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)C(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(C)C)CC4)C1
InChIInChI=1S/C21H31N5O2/c1-13(2)20(27)25-8-5-6-15(11-25)18-10-19-22-17-7-9-24(14(3)4)12-16(17)21(28)26(19)23-18/h10,13-15,23H,5-9,11-12H2,1-4H3/t15-/m0/s1
InChIKeyXHBCZDKTMMWRRB-HNNXBMFYSA-N
MW385.51 g/mol
LogP2.15
Rot. Bonds3

About 5-[(3S)-1-(2-methylpropanoyl)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-(2-methylpropanoyl)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 92552967) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 5-[(3S)-1-(2-methylpropanoyl)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-(2-methylpropanoyl)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 CID92552967
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name5-[(3S)-1-(2-methylpropanoyl)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)C(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(C)C)CC4)C1
InChIInChI=1S/C21H31N5O2/c1-13(2)20(27)25-8-5-6-15(11-25)18-10-19-22-17-7-9-24(14(3)4)12-16(17)21(28)26(19)23-18/h10,13-15,23H,5-9,11-12H2,1-4H3/t15-/m0/s1
InChIKeyXHBCZDKTMMWRRB-HNNXBMFYSA-N
XLogP2.15
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(3S)-1-(2-methylpropanoyl)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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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(2-methylpropanoyl)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-(2-methylpropanoyl)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 92552967) is 5-[(3S)-1-(2-methylpropanoyl)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-(2-methylpropanoyl)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-(2-methylpropanoyl)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)C(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(C)C)CC4)C1.
What is the InChIKey of 5-[(3S)-1-(2-methylpropanoyl)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 XHBCZDKTMMWRRB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-13(2)20(27)25-8-5-6-15(11-25)18-10-19-22-17-7-9-24(14(3)4)12-16(17)21(28)26(19)23-18/h10,13-15,23H,5-9,11-12H2,1-4H3/t15-/m0/s1.
What are the key properties of 5-[(3S)-1-(2-methylpropanoyl)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-(2-methylpropanoyl)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 385.51 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-(2-methylpropanoyl)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 92552967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).