[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-phenylmethanone

C29H28N4O4 — CID 86295487

IUPAC[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-phenylmethanone
SMILESCOc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C(=O)c3ccccc3)n(CC3CCOCC3)c12
InChIInChI=1S/C29H28N4O4/c1-17-26(18(2)37-32-17)22-13-23-21(14-25(22)35-3)27-24(15-30-23)31-29(28(34)20-7-5-4-6-8-20)33(27)16-19-9-11-36-12-10-19/h4-8,13-15,19H,9-12,16H2,1-3H3
InChIKeyYECJLAZDULTQGV-UHFFFAOYSA-N
MW496.57 g/mol
LogP5.52
Rot. Bonds6

About [7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-phenylmethanone

[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-phenylmethanone (PubChem CID 86295487) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is [7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-phenylmethanone
PubChem CID86295487
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-phenylmethanone
SMILESCOc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C(=O)c3ccccc3)n(CC3CCOCC3)c12
InChIInChI=1S/C29H28N4O4/c1-17-26(18(2)37-32-17)22-13-23-21(14-25(22)35-3)27-24(15-30-23)31-29(28(34)20-7-5-4-6-8-20)33(27)16-19-9-11-36-12-10-19/h4-8,13-15,19H,9-12,16H2,1-3H3
InChIKeyYECJLAZDULTQGV-UHFFFAOYSA-N
XLogP5.52
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-phenylmethanone?
The IUPAC name of [7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-phenylmethanone (CID 86295487) is [7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-phenylmethanone.
What is the SMILES notation for [7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-phenylmethanone?
The canonical SMILES for [7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-phenylmethanone is COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C(=O)c3ccccc3)n(CC3CCOCC3)c12.
What is the InChIKey of [7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-phenylmethanone?
The InChIKey is YECJLAZDULTQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-17-26(18(2)37-32-17)22-13-23-21(14-25(22)35-3)27-24(15-30-23)31-29(28(34)20-7-5-4-6-8-20)33(27)16-19-9-11-36-12-10-19/h4-8,13-15,19H,9-12,16H2,1-3H3.
What are the key properties of [7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-phenylmethanone?
[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-phenylmethanone has a molecular weight of 496.57 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(oxan-4-ylmethyl)imidazo[4,5-c]quinolin-2-yl]-phenylmethanone is sourced from PubChem (CID 86295487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).