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

C18H23N5O3 — CID 92548980

IUPAC11-acetyl-5-(1-acetylpiperidin-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(=O)N1CCC(c2cc3nc4c(c(=O)n3[nH]2)CN(C(C)=O)CC4)CC1
InChIInChI=1S/C18H23N5O3/c1-11(24)21-6-3-13(4-7-21)16-9-17-19-15-5-8-22(12(2)25)10-14(15)18(26)23(17)20-16/h9,13,20H,3-8,10H2,1-2H3
InChIKeyYXMNBNMBBNXQEL-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.65
Rot. Bonds1

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

11-acetyl-5-(1-acetylpiperidin-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 92548980) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 11-acetyl-5-(1-acetylpiperidin-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-acetyl-5-(1-acetylpiperidin-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID92548980
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name11-acetyl-5-(1-acetylpiperidin-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(=O)N1CCC(c2cc3nc4c(c(=O)n3[nH]2)CN(C(C)=O)CC4)CC1
InChIInChI=1S/C18H23N5O3/c1-11(24)21-6-3-13(4-7-21)16-9-17-19-15-5-8-22(12(2)25)10-14(15)18(26)23(17)20-16/h9,13,20H,3-8,10H2,1-2H3
InChIKeyYXMNBNMBBNXQEL-UHFFFAOYSA-N
XLogP0.65
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-acetyl-5-(1-acetylpiperidin-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-acetyl-5-(1-acetylpiperidin-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 92548980) is 11-acetyl-5-(1-acetylpiperidin-4-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 11-acetyl-5-(1-acetylpiperidin-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-acetyl-5-(1-acetylpiperidin-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(=O)N1CCC(c2cc3nc4c(c(=O)n3[nH]2)CN(C(C)=O)CC4)CC1.
What is the InChIKey of 11-acetyl-5-(1-acetylpiperidin-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is YXMNBNMBBNXQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-11(24)21-6-3-13(4-7-21)16-9-17-19-15-5-8-22(12(2)25)10-14(15)18(26)23(17)20-16/h9,13,20H,3-8,10H2,1-2H3.
What are the key properties of 11-acetyl-5-(1-acetylpiperidin-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-acetyl-5-(1-acetylpiperidin-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 357.41 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-5-(1-acetylpiperidin-4-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 92548980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).