1-(4-cyclohexyl-1-methyl-2-oxo-1,8-naphthyridin-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea

C28H36N4O2 — CID 22106194

IUPAC1-(4-cyclohexyl-1-methyl-2-oxo-1,8-naphthyridin-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1c(C2CCCCC2)c2cccnc2n(C)c1=O
InChIInChI=1S/C28H36N4O2/c1-17(2)20-13-9-14-21(18(3)4)24(20)30-28(34)31-25-23(19-11-7-6-8-12-19)22-15-10-16-29-26(22)32(5)27(25)33/h9-10,13-19H,6-8,11-12H2,1-5H3,(H2,30,31,34)
InChIKeyZAQQVBVYPPZISD-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.87
Rot. Bonds5

About 1-(4-cyclohexyl-1-methyl-2-oxo-1,8-naphthyridin-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea

1-(4-cyclohexyl-1-methyl-2-oxo-1,8-naphthyridin-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 22106194) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-(4-cyclohexyl-1-methyl-2-oxo-1,8-naphthyridin-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-cyclohexyl-1-methyl-2-oxo-1,8-naphthyridin-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID22106194
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name1-(4-cyclohexyl-1-methyl-2-oxo-1,8-naphthyridin-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1c(C2CCCCC2)c2cccnc2n(C)c1=O
InChIInChI=1S/C28H36N4O2/c1-17(2)20-13-9-14-21(18(3)4)24(20)30-28(34)31-25-23(19-11-7-6-8-12-19)22-15-10-16-29-26(22)32(5)27(25)33/h9-10,13-19H,6-8,11-12H2,1-5H3,(H2,30,31,34)
InChIKeyZAQQVBVYPPZISD-UHFFFAOYSA-N
XLogP6.87
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexyl-1-methyl-2-oxo-1,8-naphthyridin-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(4-cyclohexyl-1-methyl-2-oxo-1,8-naphthyridin-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea (CID 22106194) is 1-(4-cyclohexyl-1-methyl-2-oxo-1,8-naphthyridin-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(4-cyclohexyl-1-methyl-2-oxo-1,8-naphthyridin-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(4-cyclohexyl-1-methyl-2-oxo-1,8-naphthyridin-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)Nc1c(C2CCCCC2)c2cccnc2n(C)c1=O.
What is the InChIKey of 1-(4-cyclohexyl-1-methyl-2-oxo-1,8-naphthyridin-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is ZAQQVBVYPPZISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-17(2)20-13-9-14-21(18(3)4)24(20)30-28(34)31-25-23(19-11-7-6-8-12-19)22-15-10-16-29-26(22)32(5)27(25)33/h9-10,13-19H,6-8,11-12H2,1-5H3,(H2,30,31,34).
What are the key properties of 1-(4-cyclohexyl-1-methyl-2-oxo-1,8-naphthyridin-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
1-(4-cyclohexyl-1-methyl-2-oxo-1,8-naphthyridin-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 460.62 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexyl-1-methyl-2-oxo-1,8-naphthyridin-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 22106194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).