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

C35H36N4O3 — CID 67631987

IUPAC1-benzyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
SMILESCOc1cccc(-c2cc(C(C)C)c(NC(=O)N(Cc3ccccc3)c3cc4cccnc4[nH]c3=O)c(C(C)C)c2)c1
InChIInChI=1S/C35H36N4O3/c1-22(2)29-18-27(25-13-9-15-28(17-25)42-5)19-30(23(3)4)32(29)37-35(41)39(21-24-11-7-6-8-12-24)31-20-26-14-10-16-36-33(26)38-34(31)40/h6-20,22-23H,21H2,1-5H3,(H,37,41)(H,36,38,40)
InChIKeyWHIKDWZHAHJSON-UHFFFAOYSA-N
MW560.70 g/mol
LogP8.08
Rot. Bonds8

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

1-benzyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (PubChem CID 67631987) has the molecular formula C35H36N4O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is 1-benzyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
PubChem CID67631987
Molecular FormulaC35H36N4O3
Molecular Weight560.70 g/mol
Exact Mass560.28
IUPAC Name1-benzyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
SMILESCOc1cccc(-c2cc(C(C)C)c(NC(=O)N(Cc3ccccc3)c3cc4cccnc4[nH]c3=O)c(C(C)C)c2)c1
InChIInChI=1S/C35H36N4O3/c1-22(2)29-18-27(25-13-9-15-28(17-25)42-5)19-30(23(3)4)32(29)37-35(41)39(21-24-11-7-6-8-12-24)31-20-26-14-10-16-36-33(26)38-34(31)40/h6-20,22-23H,21H2,1-5H3,(H,37,41)(H,36,38,40)
InChIKeyWHIKDWZHAHJSON-UHFFFAOYSA-N
XLogP8.08
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The IUPAC name of 1-benzyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (CID 67631987) is 1-benzyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.
What is the SMILES notation for 1-benzyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The canonical SMILES for 1-benzyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is COc1cccc(-c2cc(C(C)C)c(NC(=O)N(Cc3ccccc3)c3cc4cccnc4[nH]c3=O)c(C(C)C)c2)c1.
What is the InChIKey of 1-benzyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The InChIKey is WHIKDWZHAHJSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O3/c1-22(2)29-18-27(25-13-9-15-28(17-25)42-5)19-30(23(3)4)32(29)37-35(41)39(21-24-11-7-6-8-12-24)31-20-26-14-10-16-36-33(26)38-34(31)40/h6-20,22-23H,21H2,1-5H3,(H,37,41)(H,36,38,40).
What are the key properties of 1-benzyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
1-benzyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea has a molecular weight of 560.70 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is sourced from PubChem (CID 67631987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).