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

C32H33N3O4 — CID 66633171

IUPAC(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylimidazo[1,2-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(ccc3nc(C(C)C)cn32)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H33N3O4/c1-17(2)22-16-35-23-15-18(3)26(30(31(36)37)39-32(4,5)6)28(20(23)8-10-25(35)34-22)21-7-9-24-27-19(12-14-38-24)11-13-33-29(21)27/h7-11,13,15-17,30H,12,14H2,1-6H3,(H,36,37)/t30-/m0/s1
InChIKeyBXZIJZPZGSVHBQ-PMERELPUSA-N
MW523.63 g/mol
LogP7.01
Rot. Bonds5

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

(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylimidazo[1,2-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 66633171) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is (2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylimidazo[1,2-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylimidazo[1,2-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID66633171
Molecular FormulaC32H33N3O4
Molecular Weight523.63 g/mol
Exact Mass523.25
IUPAC Name(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylimidazo[1,2-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(ccc3nc(C(C)C)cn32)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H33N3O4/c1-17(2)22-16-35-23-15-18(3)26(30(31(36)37)39-32(4,5)6)28(20(23)8-10-25(35)34-22)21-7-9-24-27-19(12-14-38-24)11-13-33-29(21)27/h7-11,13,15-17,30H,12,14H2,1-6H3,(H,36,37)/t30-/m0/s1
InChIKeyBXZIJZPZGSVHBQ-PMERELPUSA-N
XLogP7.01
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylimidazo[1,2-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylimidazo[1,2-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylimidazo[1,2-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 66633171) is (2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylimidazo[1,2-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylimidazo[1,2-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylimidazo[1,2-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(ccc3nc(C(C)C)cn32)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylimidazo[1,2-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BXZIJZPZGSVHBQ-PMERELPUSA-N. The full InChI is InChI=1S/C32H33N3O4/c1-17(2)22-16-35-23-15-18(3)26(30(31(36)37)39-32(4,5)6)28(20(23)8-10-25(35)34-22)21-7-9-24-27-19(12-14-38-24)11-13-33-29(21)27/h7-11,13,15-17,30H,12,14H2,1-6H3,(H,36,37)/t30-/m0/s1.
What are the key properties of (2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylimidazo[1,2-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylimidazo[1,2-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 523.63 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[8-methyl-6-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-propan-2-ylimidazo[1,2-a]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 66633171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).