2-[(9S)-5-[4-(2-hydroxypropan-2-yl)phenyl]-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

C25H26N2O4 — CID 58091560

About 2-[(9S)-5-[4-(2-hydroxypropan-2-yl)phenyl]-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-(2-hydroxypropan-2-yl)phenyl]-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 58091560) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[(9S)-5-[4-(2-hydroxypropan-2-yl)phenyl]-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 Name: 2-[(9S)-5-[4-(2-hydroxypropan-2-yl)phenyl]-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: 58091560
• Molecular Formula: C25H26N2O4
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.19
• IUPAC Name: 2-[(9S)-5-[4-(2-hydroxypropan-2-yl)phenyl]-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
• SMILES: Cc1ccc2c(n1)Oc1nc(-c3ccc(C(C)(C)O)cc3)ccc1[C@H]2C(C)(C)C(=O)O
• InChI: InChI=1S/C25H26N2O4/c1-14-6-11-17-20(24(2,3)23(28)29)18-12-13-19(27-22(18)31-21(17)26-14)15-7-9-16(10-8-15)25(4,5)30/h6-13,20,30H,1-5H3,(H,28,29)/t20-/m0/s1
• InChIKey: BJDOGDVTUVRMMC-FQEVSTJZSA-N
• XLogP: 5.03
• TPSA: 92.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-5-[4-(2-hydroxypropan-2-yl)phenyl]-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-(2-hydroxypropan-2-yl)phenyl]-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 58091560) is 2-[(9S)-5-[4-(2-hydroxypropan-2-yl)phenyl]-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-(2-hydroxypropan-2-yl)phenyl]-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-(2-hydroxypropan-2-yl)phenyl]-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 Cc1ccc2c(n1)Oc1nc(-c3ccc(C(C)(C)O)cc3)ccc1[C@H]2C(C)(C)C(=O)O.

What is the InChIKey of 2-[(9S)-5-[4-(2-hydroxypropan-2-yl)phenyl]-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 BJDOGDVTUVRMMC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-14-6-11-17-20(24(2,3)23(28)29)18-12-13-19(27-22(18)31-21(17)26-14)15-7-9-16(10-8-15)25(4,5)30/h6-13,20,30H,1-5H3,(H,28,29)/t20-/m0/s1.

What are the key properties of 2-[(9S)-5-[4-(2-hydroxypropan-2-yl)phenyl]-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-(2-hydroxypropan-2-yl)phenyl]-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 418.49 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-5-[4-(2-hydroxypropan-2-yl)phenyl]-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 58091560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).