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

C23H31N5O2 — CID 98083374

IUPAC11-acetyl-5-[(2R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]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[C@H]4CC=CCC4)[nH]n3c(=O)c2C1
InChIInChI=1S/C23H31N5O2/c1-16(29)26-12-10-19-18(15-26)23(30)28-22(24-19)13-20(25-28)21-9-5-6-11-27(21)14-17-7-3-2-4-8-17/h2-3,13,17,21,25H,4-12,14-15H2,1H3/t17-,21+/m0/s1
InChIKeyAROFVLYDNJBHLP-LAUBAEHRSA-N
MW409.53 g/mol
LogP2.81
Rot. Bonds3

About 11-acetyl-5-[(2R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-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-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98083374) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 11-acetyl-5-[(2R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]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-[(2R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID98083374
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name11-acetyl-5-[(2R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]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[C@H]4CC=CCC4)[nH]n3c(=O)c2C1
InChIInChI=1S/C23H31N5O2/c1-16(29)26-12-10-19-18(15-26)23(30)28-22(24-19)13-20(25-28)21-9-5-6-11-27(21)14-17-7-3-2-4-8-17/h2-3,13,17,21,25H,4-12,14-15H2,1H3/t17-,21+/m0/s1
InChIKeyAROFVLYDNJBHLP-LAUBAEHRSA-N
XLogP2.81
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-acetyl-5-[(2R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]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-[(2R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98083374) is 11-acetyl-5-[(2R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]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-[(2R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]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-[(2R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]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[C@H]4CC=CCC4)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-acetyl-5-[(2R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is AROFVLYDNJBHLP-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-16(29)26-12-10-19-18(15-26)23(30)28-22(24-19)13-20(25-28)21-9-5-6-11-27(21)14-17-7-3-2-4-8-17/h2-3,13,17,21,25H,4-12,14-15H2,1H3/t17-,21+/m0/s1.
What are the key properties of 11-acetyl-5-[(2R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-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-[[(1R)-cyclohex-3-en-1-yl]methyl]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 409.53 g/mol, XLogP of 2.81, 3 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-[[(1R)-cyclohex-3-en-1-yl]methyl]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 98083374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).