5-[(2R)-1-acetylpiperidin-2-yl]-11-(cyclopentanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C22H29N5O3 — CID 92549169

IUPAC5-[(2R)-1-acetylpiperidin-2-yl]-11-(cyclopentanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(=O)N1CCCC[C@@H]1c1cc2nc3c(c(=O)n2[nH]1)CN(C(=O)C1CCCC1)CC3
InChIInChI=1S/C22H29N5O3/c1-14(28)26-10-5-4-8-19(26)18-12-20-23-17-9-11-25(21(29)15-6-2-3-7-15)13-16(17)22(30)27(20)24-18/h12,15,19,24H,2-11,13H2,1H3/t19-/m1/s1
InChIKeyQUKOZYYQNTWUMK-LJQANCHMSA-N
MW411.51 g/mol
LogP2.17
Rot. Bonds2

About 5-[(2R)-1-acetylpiperidin-2-yl]-11-(cyclopentanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-[(2R)-1-acetylpiperidin-2-yl]-11-(cyclopentanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 92549169) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-[(2R)-1-acetylpiperidin-2-yl]-11-(cyclopentanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-[(2R)-1-acetylpiperidin-2-yl]-11-(cyclopentanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID92549169
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name5-[(2R)-1-acetylpiperidin-2-yl]-11-(cyclopentanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(=O)N1CCCC[C@@H]1c1cc2nc3c(c(=O)n2[nH]1)CN(C(=O)C1CCCC1)CC3
InChIInChI=1S/C22H29N5O3/c1-14(28)26-10-5-4-8-19(26)18-12-20-23-17-9-11-25(21(29)15-6-2-3-7-15)13-16(17)22(30)27(20)24-18/h12,15,19,24H,2-11,13H2,1H3/t19-/m1/s1
InChIKeyQUKOZYYQNTWUMK-LJQANCHMSA-N
XLogP2.17
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-acetylpiperidin-2-yl]-11-(cyclopentanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-[(2R)-1-acetylpiperidin-2-yl]-11-(cyclopentanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 92549169) is 5-[(2R)-1-acetylpiperidin-2-yl]-11-(cyclopentanecarbonyl)-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-[(2R)-1-acetylpiperidin-2-yl]-11-(cyclopentanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-[(2R)-1-acetylpiperidin-2-yl]-11-(cyclopentanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(=O)N1CCCC[C@@H]1c1cc2nc3c(c(=O)n2[nH]1)CN(C(=O)C1CCCC1)CC3.
What is the InChIKey of 5-[(2R)-1-acetylpiperidin-2-yl]-11-(cyclopentanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is QUKOZYYQNTWUMK-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-14(28)26-10-5-4-8-19(26)18-12-20-23-17-9-11-25(21(29)15-6-2-3-7-15)13-16(17)22(30)27(20)24-18/h12,15,19,24H,2-11,13H2,1H3/t19-/m1/s1.
What are the key properties of 5-[(2R)-1-acetylpiperidin-2-yl]-11-(cyclopentanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-[(2R)-1-acetylpiperidin-2-yl]-11-(cyclopentanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 411.51 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-acetylpiperidin-2-yl]-11-(cyclopentanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 92549169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).