3-[2,6-di(propan-2-yl)-4-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea

C34H39N7O3 — CID 67632524

IUPAC3-[2,6-di(propan-2-yl)-4-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea
SMILESCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(OCCn3cncn3)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C34H39N7O3/c1-6-13-41(30-19-25-10-8-12-36-32(25)39-33(30)42)34(43)38-31-28(22(2)3)17-26(18-29(31)23(4)5)24-9-7-11-27(16-24)44-15-14-40-21-35-20-37-40/h7-12,16-23H,6,13-15H2,1-5H3,(H,38,43)(H,36,39,42)
InChIKeyDJSRRMXPBJBEAC-UHFFFAOYSA-N
MW593.73 g/mol
LogP6.96
Rot. Bonds11

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

3-[2,6-di(propan-2-yl)-4-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea (PubChem CID 67632524) has the molecular formula C34H39N7O3 and a molecular weight of 593.73 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)-4-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)-4-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea
PubChem CID67632524
Molecular FormulaC34H39N7O3
Molecular Weight593.73 g/mol
Exact Mass593.31
IUPAC Name3-[2,6-di(propan-2-yl)-4-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea
SMILESCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(OCCn3cncn3)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C34H39N7O3/c1-6-13-41(30-19-25-10-8-12-36-32(25)39-33(30)42)34(43)38-31-28(22(2)3)17-26(18-29(31)23(4)5)24-9-7-11-27(16-24)44-15-14-40-21-35-20-37-40/h7-12,16-23H,6,13-15H2,1-5H3,(H,38,43)(H,36,39,42)
InChIKeyDJSRRMXPBJBEAC-UHFFFAOYSA-N
XLogP6.96
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2,6-di(propan-2-yl)-4-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)-4-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea?
The IUPAC name of 3-[2,6-di(propan-2-yl)-4-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea (CID 67632524) is 3-[2,6-di(propan-2-yl)-4-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)-4-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea?
The canonical SMILES for 3-[2,6-di(propan-2-yl)-4-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea is CCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(OCCn3cncn3)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O.
What is the InChIKey of 3-[2,6-di(propan-2-yl)-4-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea?
The InChIKey is DJSRRMXPBJBEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O3/c1-6-13-41(30-19-25-10-8-12-36-32(25)39-33(30)42)34(43)38-31-28(22(2)3)17-26(18-29(31)23(4)5)24-9-7-11-27(16-24)44-15-14-40-21-35-20-37-40/h7-12,16-23H,6,13-15H2,1-5H3,(H,38,43)(H,36,39,42).
What are the key properties of 3-[2,6-di(propan-2-yl)-4-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea?
3-[2,6-di(propan-2-yl)-4-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea has a molecular weight of 593.73 g/mol, XLogP of 6.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)-4-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea is sourced from PubChem (CID 67632524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).