5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid

C25H27N3O4 — CID 7682107

IUPAC5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccc(C#N)c3)c(=O)n1C2
InChIInChI=1S/C25H27N3O4/c1-25(2,11-23(30)31)10-22(29)27-13-17-9-19(15-27)21-7-6-20(24(32)28(21)14-17)18-5-3-4-16(8-18)12-26/h3-8,17,19H,9-11,13-15H2,1-2H3,(H,30,31)/t17-,19+/m0/s1
InChIKeyVYCBWDLYTLALOK-PKOBYXMFSA-N
MW433.51 g/mol
LogP3.22
Rot. Bonds5

About 5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid

5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 7682107) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID7682107
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccc(C#N)c3)c(=O)n1C2
InChIInChI=1S/C25H27N3O4/c1-25(2,11-23(30)31)10-22(29)27-13-17-9-19(15-27)21-7-6-20(24(32)28(21)14-17)18-5-3-4-16(8-18)12-26/h3-8,17,19H,9-11,13-15H2,1-2H3,(H,30,31)/t17-,19+/m0/s1
InChIKeyVYCBWDLYTLALOK-PKOBYXMFSA-N
XLogP3.22
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 7682107) is 5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccc(C#N)c3)c(=O)n1C2.
What is the InChIKey of 5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is VYCBWDLYTLALOK-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-25(2,11-23(30)31)10-22(29)27-13-17-9-19(15-27)21-7-6-20(24(32)28(21)14-17)18-5-3-4-16(8-18)12-26/h3-8,17,19H,9-11,13-15H2,1-2H3,(H,30,31)/t17-,19+/m0/s1.
What are the key properties of 5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid?
5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 433.51 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 7682107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).