5-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C22H33N5O2 — CID 92585770

IUPAC5-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-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@@H](C)C(=O)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[nH]1)CN(C(C)C)CC3
InChIInChI=1S/C22H33N5O2/c1-5-15(4)21(28)26-10-7-6-8-19(26)18-12-20-23-17-9-11-25(14(2)3)13-16(17)22(29)27(20)24-18/h12,14-15,19,24H,5-11,13H2,1-4H3/t15-,19+/m1/s1
InChIKeyYBBRNMBEUNBHDN-BEFAXECRSA-N
MW399.54 g/mol
LogP2.89
Rot. Bonds4

About 5-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-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 92585770) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 5-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-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-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID92585770
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name5-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-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@@H](C)C(=O)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[nH]1)CN(C(C)C)CC3
InChIInChI=1S/C22H33N5O2/c1-5-15(4)21(28)26-10-7-6-8-19(26)18-12-20-23-17-9-11-25(14(2)3)13-16(17)22(29)27(20)24-18/h12,14-15,19,24H,5-11,13H2,1-4H3/t15-,19+/m1/s1
InChIKeyYBBRNMBEUNBHDN-BEFAXECRSA-N
XLogP2.89
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-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-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 92585770) is 5-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-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-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-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-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-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@@H](C)C(=O)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[nH]1)CN(C(C)C)CC3.
What is the InChIKey of 5-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-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 YBBRNMBEUNBHDN-BEFAXECRSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-5-15(4)21(28)26-10-7-6-8-19(26)18-12-20-23-17-9-11-25(14(2)3)13-16(17)22(29)27(20)24-18/h12,14-15,19,24H,5-11,13H2,1-4H3/t15-,19+/m1/s1.
What are the key properties of 5-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-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 399.54 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[(2R)-2-methylbutanoyl]piperidin-2-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 92585770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).