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

C32H38N4O3 — CID 67631891

IUPAC1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea
SMILESCCCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1c(-c2ccccc2OC)c2cccnc2[nH]c1=O
InChIInChI=1S/C32H38N4O3/c1-7-8-19-36(32(38)34-28-22(20(2)3)14-11-15-23(28)21(4)5)29-27(24-13-9-10-17-26(24)39-6)25-16-12-18-33-30(25)35-31(29)37/h9-18,20-21H,7-8,19H2,1-6H3,(H,34,38)(H,33,35,37)
InChIKeyDCXVDDMFSOIQGB-UHFFFAOYSA-N
MW526.68 g/mol
LogP7.68
Rot. Bonds9

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

1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea (PubChem CID 67631891) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea
PubChem CID67631891
Molecular FormulaC32H38N4O3
Molecular Weight526.68 g/mol
Exact Mass526.29
IUPAC Name1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea
SMILESCCCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1c(-c2ccccc2OC)c2cccnc2[nH]c1=O
InChIInChI=1S/C32H38N4O3/c1-7-8-19-36(32(38)34-28-22(20(2)3)14-11-15-23(28)21(4)5)29-27(24-13-9-10-17-26(24)39-6)25-16-12-18-33-30(25)35-31(29)37/h9-18,20-21H,7-8,19H2,1-6H3,(H,34,38)(H,33,35,37)
InChIKeyDCXVDDMFSOIQGB-UHFFFAOYSA-N
XLogP7.68
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea?
The IUPAC name of 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea (CID 67631891) is 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea.
What is the SMILES notation for 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea?
The canonical SMILES for 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea is CCCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1c(-c2ccccc2OC)c2cccnc2[nH]c1=O.
What is the InChIKey of 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea?
The InChIKey is DCXVDDMFSOIQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-7-8-19-36(32(38)34-28-22(20(2)3)14-11-15-23(28)21(4)5)29-27(24-13-9-10-17-26(24)39-6)25-16-12-18-33-30(25)35-31(29)37/h9-18,20-21H,7-8,19H2,1-6H3,(H,34,38)(H,33,35,37).
What are the key properties of 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea?
1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea has a molecular weight of 526.68 g/mol, XLogP of 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea is sourced from PubChem (CID 67631891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).