2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid

C24H22N2O4 — CID 58091514

IUPAC2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
SMILESCC(=O)c1ccc(-c2ccc3c(n2)Oc2nc(C)ccc2[C@@H]3C(C)(C)C(=O)O)cc1
InChIInChI=1S/C24H22N2O4/c1-13-5-10-17-20(24(3,4)23(28)29)18-11-12-19(26-22(18)30-21(17)25-13)16-8-6-15(7-9-16)14(2)27/h5-12,20H,1-4H3,(H,28,29)/t20-/m0/s1
InChIKeyNGOOZUKUQFOKAA-FQEVSTJZSA-N
MW402.45 g/mol
LogP5.00
Rot. Bonds4

About 2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid

2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid (PubChem CID 58091514) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
PubChem CID58091514
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
SMILESCC(=O)c1ccc(-c2ccc3c(n2)Oc2nc(C)ccc2[C@@H]3C(C)(C)C(=O)O)cc1
InChIInChI=1S/C24H22N2O4/c1-13-5-10-17-20(24(3,4)23(28)29)18-11-12-19(26-22(18)30-21(17)25-13)16-8-6-15(7-9-16)14(2)27/h5-12,20H,1-4H3,(H,28,29)/t20-/m0/s1
InChIKeyNGOOZUKUQFOKAA-FQEVSTJZSA-N
XLogP5.00
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid (CID 58091514) is 2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid is CC(=O)c1ccc(-c2ccc3c(n2)Oc2nc(C)ccc2[C@@H]3C(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid?
The InChIKey is NGOOZUKUQFOKAA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-13-5-10-17-20(24(3,4)23(28)29)18-11-12-19(26-22(18)30-21(17)25-13)16-8-6-15(7-9-16)14(2)27/h5-12,20H,1-4H3,(H,28,29)/t20-/m0/s1.
What are the key properties of 2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid?
2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid has a molecular weight of 402.45 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid is sourced from PubChem (CID 58091514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).