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

C23H31N5O3 — CID 92549466

IUPAC11-acetyl-5-[(2S)-1-(cyclohexanecarbonyl)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)C4CCCCC4)[nH]n3c(=O)c2C1
InChIInChI=1S/C23H31N5O3/c1-15(29)26-12-10-18-17(14-26)23(31)28-21(24-18)13-19(25-28)20-9-5-6-11-27(20)22(30)16-7-3-2-4-8-16/h13,16,20,25H,2-12,14H2,1H3/t20-/m0/s1
InChIKeyDLUMAFZSYSFYAA-FQEVSTJZSA-N
MW425.53 g/mol
LogP2.56
Rot. Bonds2

About 11-acetyl-5-[(2S)-1-(cyclohexanecarbonyl)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-(cyclohexanecarbonyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 92549466) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 11-acetyl-5-[(2S)-1-(cyclohexanecarbonyl)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-(cyclohexanecarbonyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID92549466
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name11-acetyl-5-[(2S)-1-(cyclohexanecarbonyl)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)C4CCCCC4)[nH]n3c(=O)c2C1
InChIInChI=1S/C23H31N5O3/c1-15(29)26-12-10-18-17(14-26)23(31)28-21(24-18)13-19(25-28)20-9-5-6-11-27(20)22(30)16-7-3-2-4-8-16/h13,16,20,25H,2-12,14H2,1H3/t20-/m0/s1
InChIKeyDLUMAFZSYSFYAA-FQEVSTJZSA-N
XLogP2.56
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-acetyl-5-[(2S)-1-(cyclohexanecarbonyl)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-(cyclohexanecarbonyl)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-(cyclohexanecarbonyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 92549466) is 11-acetyl-5-[(2S)-1-(cyclohexanecarbonyl)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-(cyclohexanecarbonyl)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-(cyclohexanecarbonyl)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)C4CCCCC4)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-acetyl-5-[(2S)-1-(cyclohexanecarbonyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is DLUMAFZSYSFYAA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-15(29)26-12-10-18-17(14-26)23(31)28-21(24-18)13-19(25-28)20-9-5-6-11-27(20)22(30)16-7-3-2-4-8-16/h13,16,20,25H,2-12,14H2,1H3/t20-/m0/s1.
What are the key properties of 11-acetyl-5-[(2S)-1-(cyclohexanecarbonyl)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-(cyclohexanecarbonyl)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 425.53 g/mol, XLogP of 2.56, 2 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-(cyclohexanecarbonyl)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 92549466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).