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

C34H42N4O2 — CID 22106290

IUPAC1-[1-butyl-2-oxo-4-(3-propylphenyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(CCC)c2)c2cccnc21
InChIInChI=1S/C34H42N4O2/c1-7-9-20-38-32-28(18-12-19-35-32)29(25-15-10-14-24(21-25)13-8-2)31(33(38)39)37-34(40)36-30-26(22(3)4)16-11-17-27(30)23(5)6/h10-12,14-19,21-23H,7-9,13,20H2,1-6H3,(H2,36,37,40)
InChIKeyYBTSOFMKLHTDEO-UHFFFAOYSA-N
MW538.74 g/mol
LogP8.71
Rot. Bonds10

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

1-[1-butyl-2-oxo-4-(3-propylphenyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 22106290) has the molecular formula C34H42N4O2 and a molecular weight of 538.74 g/mol. Its IUPAC name is 1-[1-butyl-2-oxo-4-(3-propylphenyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-butyl-2-oxo-4-(3-propylphenyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID22106290
Molecular FormulaC34H42N4O2
Molecular Weight538.74 g/mol
Exact Mass538.33
IUPAC Name1-[1-butyl-2-oxo-4-(3-propylphenyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(CCC)c2)c2cccnc21
InChIInChI=1S/C34H42N4O2/c1-7-9-20-38-32-28(18-12-19-35-32)29(25-15-10-14-24(21-25)13-8-2)31(33(38)39)37-34(40)36-30-26(22(3)4)16-11-17-27(30)23(5)6/h10-12,14-19,21-23H,7-9,13,20H2,1-6H3,(H2,36,37,40)
InChIKeyYBTSOFMKLHTDEO-UHFFFAOYSA-N
XLogP8.71
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-butyl-2-oxo-4-(3-propylphenyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[1-butyl-2-oxo-4-(3-propylphenyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 22106290) is 1-[1-butyl-2-oxo-4-(3-propylphenyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[1-butyl-2-oxo-4-(3-propylphenyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[1-butyl-2-oxo-4-(3-propylphenyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(CCC)c2)c2cccnc21.
What is the InChIKey of 1-[1-butyl-2-oxo-4-(3-propylphenyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is YBTSOFMKLHTDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O2/c1-7-9-20-38-32-28(18-12-19-35-32)29(25-15-10-14-24(21-25)13-8-2)31(33(38)39)37-34(40)36-30-26(22(3)4)16-11-17-27(30)23(5)6/h10-12,14-19,21-23H,7-9,13,20H2,1-6H3,(H2,36,37,40).
What are the key properties of 1-[1-butyl-2-oxo-4-(3-propylphenyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[1-butyl-2-oxo-4-(3-propylphenyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 538.74 g/mol, XLogP of 8.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-butyl-2-oxo-4-(3-propylphenyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 22106290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).