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

C31H30N4O4 — CID 77156240

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

2-[7-methyl-2-(3-methylimidazol-4-yl)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 77156240) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-[7-methyl-2-(3-methylimidazol-4-yl)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-methyl-2-(3-methylimidazol-4-yl)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 77156240
• Molecular Formula: C31H30N4O4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.23
• IUPAC Name: 2-[7-methyl-2-(3-methylimidazol-4-yl)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3cncn3C)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C31H30N4O4/c1-17-14-22-19(6-8-21(34-22)23-15-32-16-35(23)5)27(25(17)29(30(36)37)39-31(2,3)4)20-7-9-24-26-18(11-13-38-24)10-12-33-28(20)26/h6-10,12,14-16,29H,11,13H2,1-5H3,(H,36,37)
• InChIKey: RJLXRIFIQLJQNG-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-2-(3-methylimidazol-4-yl)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[7-methyl-2-(3-methylimidazol-4-yl)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 77156240) is 2-[7-methyl-2-(3-methylimidazol-4-yl)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[7-methyl-2-(3-methylimidazol-4-yl)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[7-methyl-2-(3-methylimidazol-4-yl)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3cncn3C)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[7-methyl-2-(3-methylimidazol-4-yl)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is RJLXRIFIQLJQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-17-14-22-19(6-8-21(34-22)23-15-32-16-35(23)5)27(25(17)29(30(36)37)39-31(2,3)4)20-7-9-24-26-18(11-13-38-24)10-12-33-28(20)26/h6-10,12,14-16,29H,11,13H2,1-5H3,(H,36,37).

What are the key properties of 2-[7-methyl-2-(3-methylimidazol-4-yl)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[7-methyl-2-(3-methylimidazol-4-yl)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 522.61 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-methyl-2-(3-methylimidazol-4-yl)-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 77156240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).