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

C20H25N5O3 — CID 92549166

IUPAC5-[(2S)-1-acetylpiperidin-2-yl]-11-(cyclopropanecarbonyl)-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)C1CC1)CC3
InChIInChI=1S/C20H25N5O3/c1-12(26)24-8-3-2-4-17(24)16-10-18-21-15-7-9-23(19(27)13-5-6-13)11-14(15)20(28)25(18)22-16/h10,13,17,22H,2-9,11H2,1H3/t17-/m0/s1
InChIKeyKRIFDJGXWMMWHE-KRWDZBQOSA-N
MW383.45 g/mol
LogP1.39
Rot. Bonds2

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

5-[(2S)-1-acetylpiperidin-2-yl]-11-(cyclopropanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 92549166) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-[(2S)-1-acetylpiperidin-2-yl]-11-(cyclopropanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-[(2S)-1-acetylpiperidin-2-yl]-11-(cyclopropanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID92549166
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name5-[(2S)-1-acetylpiperidin-2-yl]-11-(cyclopropanecarbonyl)-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)C1CC1)CC3
InChIInChI=1S/C20H25N5O3/c1-12(26)24-8-3-2-4-17(24)16-10-18-21-15-7-9-23(19(27)13-5-6-13)11-14(15)20(28)25(18)22-16/h10,13,17,22H,2-9,11H2,1H3/t17-/m0/s1
InChIKeyKRIFDJGXWMMWHE-KRWDZBQOSA-N
XLogP1.39
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-acetylpiperidin-2-yl]-11-(cyclopropanecarbonyl)-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-acetylpiperidin-2-yl]-11-(cyclopropanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 92549166) is 5-[(2S)-1-acetylpiperidin-2-yl]-11-(cyclopropanecarbonyl)-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-acetylpiperidin-2-yl]-11-(cyclopropanecarbonyl)-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-acetylpiperidin-2-yl]-11-(cyclopropanecarbonyl)-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)C1CC1)CC3.
What is the InChIKey of 5-[(2S)-1-acetylpiperidin-2-yl]-11-(cyclopropanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is KRIFDJGXWMMWHE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-12(26)24-8-3-2-4-17(24)16-10-18-21-15-7-9-23(19(27)13-5-6-13)11-14(15)20(28)25(18)22-16/h10,13,17,22H,2-9,11H2,1H3/t17-/m0/s1.
What are the key properties of 5-[(2S)-1-acetylpiperidin-2-yl]-11-(cyclopropanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-[(2S)-1-acetylpiperidin-2-yl]-11-(cyclopropanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 383.45 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-acetylpiperidin-2-yl]-11-(cyclopropanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 92549166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).