2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H33N3O4 — CID 78137629

IUPAC2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2cc(-c3cnc(-c4ccccc4)nc3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H33N3O4/c1-22-18-26-19-25(27-20-40-36(41-21-27)24-8-6-5-7-9-24)10-11-28(26)33(31(22)35(37(42)43)45-38(2,3)4)29-12-13-30-32-23(15-17-44-30)14-16-39-34(29)32/h5-14,16,18-21,35H,15,17H2,1-4H3,(H,42,43)
InChIKeyRBXQZHMCDSUFHO-UHFFFAOYSA-N
MW595.70 g/mol
LogP8.36
Rot. Bonds6

About 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 78137629) has the molecular formula C38H33N3O4 and a molecular weight of 595.70 g/mol. Its IUPAC name is 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID78137629
Molecular FormulaC38H33N3O4
Molecular Weight595.70 g/mol
Exact Mass595.25
IUPAC Name2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2cc(-c3cnc(-c4ccccc4)nc3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H33N3O4/c1-22-18-26-19-25(27-20-40-36(41-21-27)24-8-6-5-7-9-24)10-11-28(26)33(31(22)35(37(42)43)45-38(2,3)4)29-12-13-30-32-23(15-17-44-30)14-16-39-34(29)32/h5-14,16,18-21,35H,15,17H2,1-4H3,(H,42,43)
InChIKeyRBXQZHMCDSUFHO-UHFFFAOYSA-N
XLogP8.36
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 78137629) is 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2cc(-c3cnc(-c4ccccc4)nc3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is RBXQZHMCDSUFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O4/c1-22-18-26-19-25(27-20-40-36(41-21-27)24-8-6-5-7-9-24)10-11-28(26)33(31(22)35(37(42)43)45-38(2,3)4)29-12-13-30-32-23(15-17-44-30)14-16-39-34(29)32/h5-14,16,18-21,35H,15,17H2,1-4H3,(H,42,43).
What are the key properties of 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 595.70 g/mol, XLogP of 8.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 78137629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).