2-[6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H32N4O4 — CID 123418121

IUPAC2-[6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn2nc(-c3cccc(-c4cccnc4)c3)cc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H32N4O4/c1-21-20-40-28(18-27(39-40)24-8-5-7-23(17-24)25-9-6-14-37-19-25)32(30(21)34(35(41)42)44-36(2,3)4)26-10-11-29-31-22(13-16-43-29)12-15-38-33(26)31/h5-12,14-15,17-20,34H,13,16H2,1-4H3,(H,41,42)
InChIKeyBMSOPYLRPXOJIE-UHFFFAOYSA-N
MW584.68 g/mol
LogP7.46
Rot. Bonds6

About 2-[6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123418121) has the molecular formula C36H32N4O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 2-[6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123418121
Molecular FormulaC36H32N4O4
Molecular Weight584.68 g/mol
Exact Mass584.24
IUPAC Name2-[6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn2nc(-c3cccc(-c4cccnc4)c3)cc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H32N4O4/c1-21-20-40-28(18-27(39-40)24-8-5-7-23(17-24)25-9-6-14-37-19-25)32(30(21)34(35(41)42)44-36(2,3)4)26-10-11-29-31-22(13-16-43-29)12-15-38-33(26)31/h5-12,14-15,17-20,34H,13,16H2,1-4H3,(H,41,42)
InChIKeyBMSOPYLRPXOJIE-UHFFFAOYSA-N
XLogP7.46
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-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
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(1-methylpyrazol-4-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90645042
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90645043
(2S)-2-tert-butoxy-2-[4-chroman-6-yl-2,5-dimethyl-6-(1-phenyltriazol-4-yl)-3-pyridyl]acetic acid
CID 129907911
2-[1-(1-benzylpyrazol-4-yl)-3-(3,4-dihydro-2H-chromen-6-yl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146000758
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
(2S)-2-tert-butoxy-2-[5-(4,4-dimethyl-1-piperidyl)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-7-methyl-pyrazolo[1,5-a]pyridin-6-yl]acetic acid
CID 168296805
tert-Butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridin-3-yl]acetic acid
CID 49806579
2-[1-(4-Cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylacetic acid
CID 56592773
US10106504, Example 43
CID 126601960
2-[1-(4-Cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-phenylpropanoic acid
CID 56599760

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123418121) is 2-[6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cn2nc(-c3cccc(-c4cccnc4)c3)cc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BMSOPYLRPXOJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O4/c1-21-20-40-28(18-27(39-40)24-8-5-7-23(17-24)25-9-6-14-37-19-25)32(30(21)34(35(41)42)44-36(2,3)4)26-10-11-29-31-22(13-16-43-29)12-15-38-33(26)31/h5-12,14-15,17-20,34H,13,16H2,1-4H3,(H,41,42).
What are the key properties of 2-[6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 584.68 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123418121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).