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

C36H46N4O3 — CID 67633082

IUPAC3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-1-octylurea
SMILESCCCCCCCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1c(-c2cccc(OC)c2)c2cccnc2[nH]c1=O
InChIInChI=1S/C36H46N4O3/c1-7-8-9-10-11-12-22-40(36(42)38-32-28(24(2)3)18-14-19-29(32)25(4)5)33-31(26-16-13-17-27(23-26)43-6)30-20-15-21-37-34(30)39-35(33)41/h13-21,23-25H,7-12,22H2,1-6H3,(H,38,42)(H,37,39,41)
InChIKeyIIRAZNIARKPACQ-UHFFFAOYSA-N
MW582.79 g/mol
LogP9.24
Rot. Bonds13

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

3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-1-octylurea (PubChem CID 67633082) has the molecular formula C36H46N4O3 and a molecular weight of 582.79 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-1-octylurea.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-1-octylurea
PubChem CID67633082
Molecular FormulaC36H46N4O3
Molecular Weight582.79 g/mol
Exact Mass582.36
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-1-octylurea
SMILESCCCCCCCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1c(-c2cccc(OC)c2)c2cccnc2[nH]c1=O
InChIInChI=1S/C36H46N4O3/c1-7-8-9-10-11-12-22-40(36(42)38-32-28(24(2)3)18-14-19-29(32)25(4)5)33-31(26-16-13-17-27(23-26)43-6)30-20-15-21-37-34(30)39-35(33)41/h13-21,23-25H,7-12,22H2,1-6H3,(H,38,42)(H,37,39,41)
InChIKeyIIRAZNIARKPACQ-UHFFFAOYSA-N
XLogP9.24
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-1-octylurea?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-1-octylurea (CID 67633082) is 3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-1-octylurea.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-1-octylurea?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-1-octylurea is CCCCCCCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1c(-c2cccc(OC)c2)c2cccnc2[nH]c1=O.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-1-octylurea?
The InChIKey is IIRAZNIARKPACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O3/c1-7-8-9-10-11-12-22-40(36(42)38-32-28(24(2)3)18-14-19-29(32)25(4)5)33-31(26-16-13-17-27(23-26)43-6)30-20-15-21-37-34(30)39-35(33)41/h13-21,23-25H,7-12,22H2,1-6H3,(H,38,42)(H,37,39,41).
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-1-octylurea?
3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-1-octylurea has a molecular weight of 582.79 g/mol, XLogP of 9.24, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-methoxyphenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-1-octylurea is sourced from PubChem (CID 67633082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).