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

C36H33N3O4 — CID 78137679

IUPAC2-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2cc(-c3ccc4c(cnn4C)c3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H33N3O4/c1-20-16-24-17-22(23-7-10-28-25(18-23)19-38-39(28)5)6-8-26(24)32(30(20)34(35(40)41)43-36(2,3)4)27-9-11-29-31-21(13-15-42-29)12-14-37-33(27)31/h6-12,14,16-19,34H,13,15H2,1-5H3,(H,40,41)
InChIKeyFHICUKAPKVZSQH-UHFFFAOYSA-N
MW571.68 g/mol
LogP7.79
Rot. Bonds5

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

2-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 78137679) has the molecular formula C36H33N3O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is 2-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID78137679
Molecular FormulaC36H33N3O4
Molecular Weight571.68 g/mol
Exact Mass571.25
IUPAC Name2-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2cc(-c3ccc4c(cnn4C)c3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H33N3O4/c1-20-16-24-17-22(23-7-10-28-25(18-23)19-38-39(28)5)6-8-26(24)32(30(20)34(35(40)41)43-36(2,3)4)27-9-11-29-31-21(13-15-42-29)12-14-37-33(27)31/h6-12,14,16-19,34H,13,15H2,1-5H3,(H,40,41)
InChIKeyFHICUKAPKVZSQH-UHFFFAOYSA-N
XLogP7.79
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-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
2-[(1-{3-[(6-Benzoyl-1-propyl-2-naphthyl)oxy]propyl}-1H-indol-4-YL)oxy]-2-methylpropanoic acid
CID 16090858
2-(1-(3-(6-benzoyl-1-propylnaphthalen-2-yloxy)propyl)-1H-indol-4-yloxy)acetic acid
CID 11386857
2-(1-(3-(6-benzoyl-1-propylnaphthalen-2-yloxy)propyl)-1H-indol-6-yloxy)-2-methylpropanoic acid
CID 16090859
(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-Methyl-2-(1-{3-[4-(naphthalene-2-carbonyl)-2-propyl-phenoxy]-propyl}-1H-indol-4-yloxy)-propionic acid
CID 42625954
(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
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
2-(1-(3-(6-benzoyl-1-propylnaphthalen-2-yloxy)propyl)-1H-indol-6-yloxy)acetic acid
CID 16090878

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 78137679) is 2-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2cc(-c3ccc4c(cnn4C)c3)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FHICUKAPKVZSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O4/c1-20-16-24-17-22(23-7-10-28-25(18-23)19-38-39(28)5)6-8-26(24)32(30(20)34(35(40)41)43-36(2,3)4)27-9-11-29-31-21(13-15-42-29)12-14-37-33(27)31/h6-12,14,16-19,34H,13,15H2,1-5H3,(H,40,41).
What are the key properties of 2-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 571.68 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 78137679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).