3-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one

C27H29N3O3 — CID 118232596

IUPAC3-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one
SMILESCOc1cc2c(cc1-c1c(C)noc1C)cc(C1CCCCC1)c(=O)n2Cc1ccccn1
InChIInChI=1S/C27H29N3O3/c1-17-26(18(2)33-29-17)23-14-20-13-22(19-9-5-4-6-10-19)27(31)30(24(20)15-25(23)32-3)16-21-11-7-8-12-28-21/h7-8,11-15,19H,4-6,9-10,16H2,1-3H3
InChIKeyPYOIYVGUPRUWBY-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.77
Rot. Bonds5

About 3-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one

3-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one (PubChem CID 118232596) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one.

Molecular Properties

Compound Name3-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one
PubChem CID118232596
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name3-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one
SMILESCOc1cc2c(cc1-c1c(C)noc1C)cc(C1CCCCC1)c(=O)n2Cc1ccccn1
InChIInChI=1S/C27H29N3O3/c1-17-26(18(2)33-29-17)23-14-20-13-22(19-9-5-4-6-10-19)27(31)30(24(20)15-25(23)32-3)16-21-11-7-8-12-28-21/h7-8,11-15,19H,4-6,9-10,16H2,1-3H3
InChIKeyPYOIYVGUPRUWBY-UHFFFAOYSA-N
XLogP5.77
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one?
The IUPAC name of 3-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one (CID 118232596) is 3-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one.
What is the SMILES notation for 3-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one?
The canonical SMILES for 3-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one is COc1cc2c(cc1-c1c(C)noc1C)cc(C1CCCCC1)c(=O)n2Cc1ccccn1.
What is the InChIKey of 3-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one?
The InChIKey is PYOIYVGUPRUWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-17-26(18(2)33-29-17)23-14-20-13-22(19-9-5-4-6-10-19)27(31)30(24(20)15-25(23)32-3)16-21-11-7-8-12-28-21/h7-8,11-15,19H,4-6,9-10,16H2,1-3H3.
What are the key properties of 3-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one?
3-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one has a molecular weight of 443.55 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one is sourced from PubChem (CID 118232596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).