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

C30H34N4O3 — CID 22106237

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[1-ethyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea
SMILESCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(OC)c2)c2cccnc21
InChIInChI=1S/C30H34N4O3/c1-7-34-28-24(15-10-16-31-28)25(20-11-8-12-21(17-20)37-6)27(29(34)35)33-30(36)32-26-22(18(2)3)13-9-14-23(26)19(4)5/h8-19H,7H2,1-6H3,(H2,32,33,36)
InChIKeyOMRHLPWCENKRMR-UHFFFAOYSA-N
MW498.63 g/mol
LogP6.98
Rot. Bonds7

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

1-[2,6-di(propan-2-yl)phenyl]-3-[1-ethyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea (PubChem CID 22106237) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[1-ethyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[1-ethyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea
PubChem CID22106237
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[1-ethyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea
SMILESCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(OC)c2)c2cccnc21
InChIInChI=1S/C30H34N4O3/c1-7-34-28-24(15-10-16-31-28)25(20-11-8-12-21(17-20)37-6)27(29(34)35)33-30(36)32-26-22(18(2)3)13-9-14-23(26)19(4)5/h8-19H,7H2,1-6H3,(H2,32,33,36)
InChIKeyOMRHLPWCENKRMR-UHFFFAOYSA-N
XLogP6.98
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-ethyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-ethyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea (CID 22106237) is 1-[2,6-di(propan-2-yl)phenyl]-3-[1-ethyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[1-ethyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[1-ethyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea is CCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-ethyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea?
The InChIKey is OMRHLPWCENKRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-7-34-28-24(15-10-16-31-28)25(20-11-8-12-21(17-20)37-6)27(29(34)35)33-30(36)32-26-22(18(2)3)13-9-14-23(26)19(4)5/h8-19H,7H2,1-6H3,(H2,32,33,36).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-ethyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[1-ethyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea has a molecular weight of 498.63 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[1-ethyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea is sourced from PubChem (CID 22106237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).