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-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H31N5O4 — CID 78137630

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-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2cc(-c3cnc(-c4cncnc4)nc3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H31N5O4/c1-20-13-23-14-22(24-17-40-34(41-18-24)25-15-37-19-38-16-25)5-6-26(23)31(29(20)33(35(42)43)45-36(2,3)4)27-7-8-28-30-21(10-12-44-28)9-11-39-32(27)30/h5-9,11,13-19,33H,10,12H2,1-4H3,(H,42,43)
InChIKeyOHLDNQCNUZFLGI-UHFFFAOYSA-N
MW597.68 g/mol
LogP7.15
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-pyrimidin-5-ylpyrimidin-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-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 78137630) has the molecular formula C36H31N5O4 and a molecular weight of 597.68 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-pyrimidin-5-ylpyrimidin-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-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID78137630
Molecular FormulaC36H31N5O4
Molecular Weight597.68 g/mol
Exact Mass597.24
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-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2cc(-c3cnc(-c4cncnc4)nc3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H31N5O4/c1-20-13-23-14-22(24-17-40-34(41-18-24)25-15-37-19-38-16-25)5-6-26(23)31(29(20)33(35(42)43)45-36(2,3)4)27-7-8-28-30-21(10-12-44-28)9-11-39-32(27)30/h5-9,11,13-19,33H,10,12H2,1-4H3,(H,42,43)
InChIKeyOHLDNQCNUZFLGI-UHFFFAOYSA-N
XLogP7.15
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 ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)-
CID 66561902
(2S)-2-[2,7-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 59613670
2-[6-(2,6-Diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 166629536
US10065953, Example 12
CID 118909575
US10106504, Example 43
CID 126601960
US10106504, Example 53
CID 126601997
US10106504, Example 52
CID 126602020
US10106504, Example 64
CID 126601876
US10106504, Example 65
CID 126601955
US10106504, Example 54
CID 126601991
US10106504, Example 57
CID 126601996
US10106504, Example 33
CID 126601999

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-pyrimidin-5-ylpyrimidin-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-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 78137630) 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-pyrimidin-5-ylpyrimidin-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-pyrimidin-5-ylpyrimidin-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-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2cc(-c3cnc(-c4cncnc4)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-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OHLDNQCNUZFLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N5O4/c1-20-13-23-14-22(24-17-40-34(41-18-24)25-15-37-19-38-16-25)5-6-26(23)31(29(20)33(35(42)43)45-36(2,3)4)27-7-8-28-30-21(10-12-44-28)9-11-39-32(27)30/h5-9,11,13-19,33H,10,12H2,1-4H3,(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-pyrimidin-5-ylpyrimidin-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-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 597.68 g/mol, XLogP of 7.15, 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-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-pyrimidin-5-ylpyrimidin-5-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 78137630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).