2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid

C36H31N5O4 — CID 123828071

IUPAC2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid
SMILESCc1cc2cc(-c3cnc(-c4cncnc4)nc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C36H31N5O4/c1-20-11-23-12-22(24-17-40-35(41-18-24)25-15-37-19-38-16-25)5-6-26(23)32(27(20)13-30(42)43)33-29(45-36(2,3)4)14-28-31-21(8-10-44-28)7-9-39-34(31)33/h5-7,9,11-12,14-19H,8,10,13H2,1-4H3,(H,42,43)
InChIKeyAEPGWIJQUUNJQH-UHFFFAOYSA-N
MW597.68 g/mol
LogP7.02
Rot. Bonds6

About 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid

2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid (PubChem CID 123828071) has the molecular formula C36H31N5O4 and a molecular weight of 597.68 g/mol. Its IUPAC name is 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid
PubChem CID123828071
Molecular FormulaC36H31N5O4
Molecular Weight597.68 g/mol
Exact Mass597.24
IUPAC Name2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid
SMILESCc1cc2cc(-c3cnc(-c4cncnc4)nc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C36H31N5O4/c1-20-11-23-12-22(24-17-40-35(41-18-24)25-15-37-19-38-16-25)5-6-26(23)32(27(20)13-30(42)43)33-29(45-36(2,3)4)14-28-31-21(8-10-44-28)7-9-39-34(31)33/h5-7,9,11-12,14-19H,8,10,13H2,1-4H3,(H,42,43)
InChIKeyAEPGWIJQUUNJQH-UHFFFAOYSA-N
XLogP7.02
TPSA120.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid (CID 123828071) is 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid is Cc1cc2cc(-c3cnc(-c4cncnc4)nc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O.
What is the InChIKey of 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid?
The InChIKey is AEPGWIJQUUNJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N5O4/c1-20-11-23-12-22(24-17-40-35(41-18-24)25-15-37-19-38-16-25)5-6-26(23)32(27(20)13-30(42)43)33-29(45-36(2,3)4)14-28-31-21(8-10-44-28)7-9-39-34(31)33/h5-7,9,11-12,14-19H,8,10,13H2,1-4H3,(H,42,43).
What are the key properties of 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid?
2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid has a molecular weight of 597.68 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 123828071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).