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

C18H23N5O3 — CID 92549463

IUPAC11-acetyl-5-[(2R)-1-acetylpiperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(=O)N1CCc2nc3cc([C@H]4CCCCN4C(C)=O)[nH]n3c(=O)c2C1
InChIInChI=1S/C18H23N5O3/c1-11(24)21-8-6-14-13(10-21)18(26)23-17(19-14)9-15(20-23)16-5-3-4-7-22(16)12(2)25/h9,16,20H,3-8,10H2,1-2H3/t16-/m1/s1
InChIKeyGHCATFQOHOJQMB-MRXNPFEDSA-N
MW357.41 g/mol
LogP1.00
Rot. Bonds1

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

11-acetyl-5-[(2R)-1-acetylpiperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 92549463) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 11-acetyl-5-[(2R)-1-acetylpiperidin-2-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-[(2R)-1-acetylpiperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID92549463
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name11-acetyl-5-[(2R)-1-acetylpiperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(=O)N1CCc2nc3cc([C@H]4CCCCN4C(C)=O)[nH]n3c(=O)c2C1
InChIInChI=1S/C18H23N5O3/c1-11(24)21-8-6-14-13(10-21)18(26)23-17(19-14)9-15(20-23)16-5-3-4-7-22(16)12(2)25/h9,16,20H,3-8,10H2,1-2H3/t16-/m1/s1
InChIKeyGHCATFQOHOJQMB-MRXNPFEDSA-N
XLogP1.00
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 ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92549172
11-acetyl-5-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553013
5-[(2R)-1-acetylpiperidin-2-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553127
11-acetyl-5-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92549480
5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92549174
11-(2-methylpropanoyl)-5-[1-(2-methylpropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227286
11-(cyclobutanecarbonyl)-5-[1-(cyclopropanecarbonyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110229203
5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-11-(cyclopropanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227312
11-(cyclobutanecarbonyl)-5-[(2S)-1-propanoylpiperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98083442
11-butanoyl-5-[(2S)-1-(cyclopropanecarbonyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080367
11-(2-methylpropanoyl)-5-(1-propanoylpiperidin-2-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227288
5-[(2R)-1-(2-methylpropanoyl)piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080455

Frequently Asked Questions

What is the IUPAC name of 11-acetyl-5-[(2R)-1-acetylpiperidin-2-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-[(2R)-1-acetylpiperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 92549463) is 11-acetyl-5-[(2R)-1-acetylpiperidin-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 11-acetyl-5-[(2R)-1-acetylpiperidin-2-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-[(2R)-1-acetylpiperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(=O)N1CCc2nc3cc([C@H]4CCCCN4C(C)=O)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-acetyl-5-[(2R)-1-acetylpiperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is GHCATFQOHOJQMB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-11(24)21-8-6-14-13(10-21)18(26)23-17(19-14)9-15(20-23)16-5-3-4-7-22(16)12(2)25/h9,16,20H,3-8,10H2,1-2H3/t16-/m1/s1.
What are the key properties of 11-acetyl-5-[(2R)-1-acetylpiperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-acetyl-5-[(2R)-1-acetylpiperidin-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 357.41 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-5-[(2R)-1-acetylpiperidin-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 92549463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).