11-acetyl-5-[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C24H33N5O3 — CID 92549468

IUPAC11-acetyl-5-[(2S)-1-(3-cyclopentylpropanoyl)piperidin-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(=O)CCC4CCCC4)[nH]n3c(=O)c2C1
InChIInChI=1S/C24H33N5O3/c1-16(30)27-13-11-19-18(15-27)24(32)29-22(25-19)14-20(26-29)21-8-4-5-12-28(21)23(31)10-9-17-6-2-3-7-17/h14,17,21,26H,2-13,15H2,1H3/t21-/m0/s1
InChIKeyYNEYVVGLDXIIQX-NRFANRHFSA-N
MW439.56 g/mol
LogP2.95
Rot. Bonds4

About 11-acetyl-5-[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-acetyl-5-[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 92549468) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 11-acetyl-5-[(2S)-1-(3-cyclopentylpropanoyl)piperidin-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-[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID92549468
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name11-acetyl-5-[(2S)-1-(3-cyclopentylpropanoyl)piperidin-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(=O)CCC4CCCC4)[nH]n3c(=O)c2C1
InChIInChI=1S/C24H33N5O3/c1-16(30)27-13-11-19-18(15-27)24(32)29-22(25-19)14-20(26-29)21-8-4-5-12-28(21)23(31)10-9-17-6-2-3-7-17/h14,17,21,26H,2-13,15H2,1H3/t21-/m0/s1
InChIKeyYNEYVVGLDXIIQX-NRFANRHFSA-N
XLogP2.95
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-acetyl-5-[(2S)-1-(3-cyclopentylpropanoyl)piperidin-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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Frequently Asked Questions

What is the IUPAC name of 11-acetyl-5-[(2S)-1-(3-cyclopentylpropanoyl)piperidin-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-[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 92549468) is 11-acetyl-5-[(2S)-1-(3-cyclopentylpropanoyl)piperidin-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-[(2S)-1-(3-cyclopentylpropanoyl)piperidin-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-[(2S)-1-(3-cyclopentylpropanoyl)piperidin-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(=O)CCC4CCCC4)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-acetyl-5-[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is YNEYVVGLDXIIQX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-16(30)27-13-11-19-18(15-27)24(32)29-22(25-19)14-20(26-29)21-8-4-5-12-28(21)23(31)10-9-17-6-2-3-7-17/h14,17,21,26H,2-13,15H2,1H3/t21-/m0/s1.
What are the key properties of 11-acetyl-5-[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-acetyl-5-[(2S)-1-(3-cyclopentylpropanoyl)piperidin-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 439.56 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-5-[(2S)-1-(3-cyclopentylpropanoyl)piperidin-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 92549468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).