3-[3-[7-(2-hydroxypropan-2-yl)-4-oxo-5H-imidazo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1-methylquinazoline-2,4-dione

C29H25N5O4 — CID 166071930

IUPAC3-[3-[7-(2-hydroxypropan-2-yl)-4-oxo-5H-imidazo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1-methylquinazoline-2,4-dione
SMILESCc1c(-c2cnc3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)cccc1-n1c(=O)c2ccccc2n(C)c1=O
InChIInChI=1S/C29H25N5O4/c1-16-18(9-7-11-21(16)34-27(36)19-8-5-6-10-22(19)32(4)28(34)37)24-15-30-25-26(35)31-20-14-17(29(2,3)38)12-13-23(20)33(24)25/h5-15,38H,1-4H3,(H,31,35)
InChIKeyRRQMGTDUHHFJNH-UHFFFAOYSA-N
MW507.55 g/mol
LogP3.38
Rot. Bonds3

About 3-[3-[7-(2-hydroxypropan-2-yl)-4-oxo-5H-imidazo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1-methylquinazoline-2,4-dione

3-[3-[7-(2-hydroxypropan-2-yl)-4-oxo-5H-imidazo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1-methylquinazoline-2,4-dione (PubChem CID 166071930) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is 3-[3-[7-(2-hydroxypropan-2-yl)-4-oxo-5H-imidazo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-[3-[7-(2-hydroxypropan-2-yl)-4-oxo-5H-imidazo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1-methylquinazoline-2,4-dione
PubChem CID166071930
Molecular FormulaC29H25N5O4
Molecular Weight507.55 g/mol
Exact Mass507.19
IUPAC Name3-[3-[7-(2-hydroxypropan-2-yl)-4-oxo-5H-imidazo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1-methylquinazoline-2,4-dione
SMILESCc1c(-c2cnc3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)cccc1-n1c(=O)c2ccccc2n(C)c1=O
InChIInChI=1S/C29H25N5O4/c1-16-18(9-7-11-21(16)34-27(36)19-8-5-6-10-22(19)32(4)28(34)37)24-15-30-25-26(35)31-20-14-17(29(2,3)38)12-13-23(20)33(24)25/h5-15,38H,1-4H3,(H,31,35)
InChIKeyRRQMGTDUHHFJNH-UHFFFAOYSA-N
XLogP3.38
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[7-(2-hydroxypropan-2-yl)-4-oxo-5H-imidazo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1-methylquinazoline-2,4-dione?
The IUPAC name of 3-[3-[7-(2-hydroxypropan-2-yl)-4-oxo-5H-imidazo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1-methylquinazoline-2,4-dione (CID 166071930) is 3-[3-[7-(2-hydroxypropan-2-yl)-4-oxo-5H-imidazo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-[3-[7-(2-hydroxypropan-2-yl)-4-oxo-5H-imidazo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1-methylquinazoline-2,4-dione?
The canonical SMILES for 3-[3-[7-(2-hydroxypropan-2-yl)-4-oxo-5H-imidazo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1-methylquinazoline-2,4-dione is Cc1c(-c2cnc3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)cccc1-n1c(=O)c2ccccc2n(C)c1=O.
What is the InChIKey of 3-[3-[7-(2-hydroxypropan-2-yl)-4-oxo-5H-imidazo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1-methylquinazoline-2,4-dione?
The InChIKey is RRQMGTDUHHFJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4/c1-16-18(9-7-11-21(16)34-27(36)19-8-5-6-10-22(19)32(4)28(34)37)24-15-30-25-26(35)31-20-14-17(29(2,3)38)12-13-23(20)33(24)25/h5-15,38H,1-4H3,(H,31,35).
What are the key properties of 3-[3-[7-(2-hydroxypropan-2-yl)-4-oxo-5H-imidazo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1-methylquinazoline-2,4-dione?
3-[3-[7-(2-hydroxypropan-2-yl)-4-oxo-5H-imidazo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1-methylquinazoline-2,4-dione has a molecular weight of 507.55 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[7-(2-hydroxypropan-2-yl)-4-oxo-5H-imidazo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1-methylquinazoline-2,4-dione is sourced from PubChem (CID 166071930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).