2-[2-imidazol-1-yl-7-methyl-5-[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]quinolin-6-yl]acetic acid

C30H28N4O4 — CID 134391016

IUPAC2-[2-imidazol-1-yl-7-methyl-5-[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]quinolin-6-yl]acetic acid
SMILESCc1cc2nc(-n3ccnc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C30H28N4O4/c1-17-13-21-19(5-6-24(33-21)34-11-10-31-16-34)27(20(17)14-25(35)36)28-23(38-30(2,3)4)15-22-26-18(8-12-37-22)7-9-32-29(26)28/h5-7,9-11,13,15-16H,8,12,14H2,1-4H3,(H,35,36)
InChIKeyODQPBODMPQESEP-UHFFFAOYSA-N
MW508.58 g/mol
LogP5.68
Rot. Bonds5

About 2-[2-imidazol-1-yl-7-methyl-5-[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]quinolin-6-yl]acetic acid

2-[2-imidazol-1-yl-7-methyl-5-[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]quinolin-6-yl]acetic acid (PubChem CID 134391016) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[2-imidazol-1-yl-7-methyl-5-[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]quinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-imidazol-1-yl-7-methyl-5-[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]quinolin-6-yl]acetic acid
PubChem CID134391016
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name2-[2-imidazol-1-yl-7-methyl-5-[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]quinolin-6-yl]acetic acid
SMILESCc1cc2nc(-n3ccnc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C30H28N4O4/c1-17-13-21-19(5-6-24(33-21)34-11-10-31-16-34)27(20(17)14-25(35)36)28-23(38-30(2,3)4)15-22-26-18(8-12-37-22)7-9-32-29(26)28/h5-7,9-11,13,15-16H,8,12,14H2,1-4H3,(H,35,36)
InChIKeyODQPBODMPQESEP-UHFFFAOYSA-N
XLogP5.68
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-imidazol-1-yl-7-methyl-5-[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]quinolin-6-yl]acetic acid with MolForge

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Related Compounds

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-pyrrolidin-1-ylpyrimidin-5-yl)naphthalen-2-yl]acetic acid
CID 123968816
2-[6-[3-methanimidoyl-4-(methylamino)phenyl]-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]naphthalen-2-yl]acetic acid
CID 123630435
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]acetic acid
CID 68597126
2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(2-phenylethynyl)quinolin-6-yl]acetic acid
CID 134390993
2-[6-chloro-5-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid
CID 123824695
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-phenylpyrimidin-5-yl)naphthalen-2-yl]acetic acid
CID 123272117
(2S)-2-[7-methyl-2-(methylamino)-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 71626672
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-(trifluoromethoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 68591873
2-[6-carbamoyl-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid
CID 129163427
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
ethyl (2S)-2-[2-(hydroxymethyl)-7-methyl-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]acetate
CID 68586677
(2R)-2-[2-(acetyloxymethyl)-7-methyl-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 66631618

Frequently Asked Questions

What is the IUPAC name of 2-[2-imidazol-1-yl-7-methyl-5-[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]quinolin-6-yl]acetic acid?
The IUPAC name of 2-[2-imidazol-1-yl-7-methyl-5-[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]quinolin-6-yl]acetic acid (CID 134391016) is 2-[2-imidazol-1-yl-7-methyl-5-[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]quinolin-6-yl]acetic acid.
What is the SMILES notation for 2-[2-imidazol-1-yl-7-methyl-5-[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]quinolin-6-yl]acetic acid?
The canonical SMILES for 2-[2-imidazol-1-yl-7-methyl-5-[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]quinolin-6-yl]acetic acid is Cc1cc2nc(-n3ccnc3)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CCO3)c1CC(=O)O.
What is the InChIKey of 2-[2-imidazol-1-yl-7-methyl-5-[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]quinolin-6-yl]acetic acid?
The InChIKey is ODQPBODMPQESEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-17-13-21-19(5-6-24(33-21)34-11-10-31-16-34)27(20(17)14-25(35)36)28-23(38-30(2,3)4)15-22-26-18(8-12-37-22)7-9-32-29(26)28/h5-7,9-11,13,15-16H,8,12,14H2,1-4H3,(H,35,36).
What are the key properties of 2-[2-imidazol-1-yl-7-methyl-5-[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]quinolin-6-yl]acetic acid?
2-[2-imidazol-1-yl-7-methyl-5-[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]quinolin-6-yl]acetic acid has a molecular weight of 508.58 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-imidazol-1-yl-7-methyl-5-[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]quinolin-6-yl]acetic acid is sourced from PubChem (CID 134391016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).