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

C24H33N5O3 — CID 95858004

IUPAC11-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-[1-(2-methoxyacetyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOCC(=O)N1CCC(c2cc3nc4c(c(=O)n3[nH]2)CN(C[C@@H]2CC=CCC2)CC4)CC1
InChIInChI=1S/C24H33N5O3/c1-32-16-23(30)28-11-7-18(8-12-28)21-13-22-25-20-9-10-27(14-17-5-3-2-4-6-17)15-19(20)24(31)29(22)26-21/h2-3,13,17-18,26H,4-12,14-16H2,1H3/t17-/m1/s1
InChIKeyPPVUWAMMRHLMBG-QGZVFWFLSA-N
MW439.56 g/mol
LogP2.09
Rot. Bonds5

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

11-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-[1-(2-methoxyacetyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 95858004) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 11-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-[1-(2-methoxyacetyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-[1-(2-methoxyacetyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID95858004
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name11-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-[1-(2-methoxyacetyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOCC(=O)N1CCC(c2cc3nc4c(c(=O)n3[nH]2)CN(C[C@@H]2CC=CCC2)CC4)CC1
InChIInChI=1S/C24H33N5O3/c1-32-16-23(30)28-11-7-18(8-12-28)21-13-22-25-20-9-10-27(14-17-5-3-2-4-6-17)15-19(20)24(31)29(22)26-21/h2-3,13,17-18,26H,4-12,14-16H2,1H3/t17-/m1/s1
InChIKeyPPVUWAMMRHLMBG-QGZVFWFLSA-N
XLogP2.09
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-[1-(2-methoxyacetyl)piperidin-4-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-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-[1-(2-methoxyacetyl)piperidin-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-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-[1-(2-methoxyacetyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 95858004) is 11-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-[1-(2-methoxyacetyl)piperidin-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-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-[1-(2-methoxyacetyl)piperidin-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-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-[1-(2-methoxyacetyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COCC(=O)N1CCC(c2cc3nc4c(c(=O)n3[nH]2)CN(C[C@@H]2CC=CCC2)CC4)CC1.
What is the InChIKey of 11-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-[1-(2-methoxyacetyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is PPVUWAMMRHLMBG-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-32-16-23(30)28-11-7-18(8-12-28)21-13-22-25-20-9-10-27(14-17-5-3-2-4-6-17)15-19(20)24(31)29(22)26-21/h2-3,13,17-18,26H,4-12,14-16H2,1H3/t17-/m1/s1.
What are the key properties of 11-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-[1-(2-methoxyacetyl)piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-[1-(2-methoxyacetyl)piperidin-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 439.56 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-[1-(2-methoxyacetyl)piperidin-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 95858004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).