12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H31N5O2 — CID 98080156

IUPAC12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCC(=O)N1CCC[C@@H]1c1cc2nc3c(c(=O)n2[nH]1)CCN(C[C@H]1CC=CCC1)C3
InChIInChI=1S/C23H31N5O2/c1-2-22(29)27-11-6-9-20(27)18-13-21-24-19-15-26(14-16-7-4-3-5-8-16)12-10-17(19)23(30)28(21)25-18/h3-4,13,16,20,25H,2,5-12,14-15H2,1H3/t16-,20+/m0/s1
InChIKeyDBVHOMYVDVWHAD-OXJNMPFZSA-N
MW409.53 g/mol
LogP2.81
Rot. Bonds4

About 12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98080156) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID98080156
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCC(=O)N1CCC[C@@H]1c1cc2nc3c(c(=O)n2[nH]1)CCN(C[C@H]1CC=CCC1)C3
InChIInChI=1S/C23H31N5O2/c1-2-22(29)27-11-6-9-20(27)18-13-21-24-19-15-26(14-16-7-4-3-5-8-16)12-10-17(19)23(30)28(21)25-18/h3-4,13,16,20,25H,2,5-12,14-15H2,1H3/t16-,20+/m0/s1
InChIKeyDBVHOMYVDVWHAD-OXJNMPFZSA-N
XLogP2.81
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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'}

Analyze 12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-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 12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98080156) is 12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCC(=O)N1CCC[C@@H]1c1cc2nc3c(c(=O)n2[nH]1)CCN(C[C@H]1CC=CCC1)C3.
What is the InChIKey of 12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is DBVHOMYVDVWHAD-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-2-22(29)27-11-6-9-20(27)18-13-21-24-19-15-26(14-16-7-4-3-5-8-16)12-10-17(19)23(30)28(21)25-18/h3-4,13,16,20,25H,2,5-12,14-15H2,1H3/t16-,20+/m0/s1.
What are the key properties of 12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-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, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[(1R)-cyclohex-3-en-1-yl]methyl]-5-[(2R)-1-propanoylpyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 98080156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).