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

C22H31N5O4 — CID 92551710

IUPAC5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-11-(2-methoxyacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOCC(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C(C)(C)C)C4)[nH]n3c(=O)c2C1
InChIInChI=1S/C22H31N5O4/c1-22(2,3)21(30)26-8-5-6-14(11-26)17-10-18-23-16-7-9-25(19(28)13-31-4)12-15(16)20(29)27(18)24-17/h10,14,24H,5-9,11-13H2,1-4H3/t14-/m0/s1
InChIKeyBYRDGEWRVLKPQR-AWEZNQCLSA-N
MW429.52 g/mol
LogP1.31
Rot. Bonds3

About 5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-11-(2-methoxyacetyl)-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-methoxyacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 92551710) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-11-(2-methoxyacetyl)-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-methoxyacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID92551710
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-11-(2-methoxyacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOCC(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C(C)(C)C)C4)[nH]n3c(=O)c2C1
InChIInChI=1S/C22H31N5O4/c1-22(2,3)21(30)26-8-5-6-14(11-26)17-10-18-23-16-7-9-25(19(28)13-31-4)12-15(16)20(29)27(18)24-17/h10,14,24H,5-9,11-13H2,1-4H3/t14-/m0/s1
InChIKeyBYRDGEWRVLKPQR-AWEZNQCLSA-N
XLogP1.31
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-11-(2-methoxyacetyl)-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-methoxyacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 92551710) is 5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-11-(2-methoxyacetyl)-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-methoxyacetyl)-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-methoxyacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COCC(=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-methoxyacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is BYRDGEWRVLKPQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-22(2,3)21(30)26-8-5-6-14(11-26)17-10-18-23-16-7-9-25(19(28)13-31-4)12-15(16)20(29)27(18)24-17/h10,14,24H,5-9,11-13H2,1-4H3/t14-/m0/s1.
What are the key properties of 5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-11-(2-methoxyacetyl)-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-methoxyacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 429.52 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-11-(2-methoxyacetyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 92551710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).