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

C38H47N7O3 — CID 67631737

IUPAC3-[2,6-di(propan-2-yl)-4-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]phenyl]-1-(4-methylpentyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
SMILESCC(C)CCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(OCCCn3cncn3)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C38H47N7O3/c1-25(2)11-9-17-45(34-22-29-13-8-15-40-36(29)43-37(34)46)38(47)42-35-32(26(3)4)20-30(21-33(35)27(5)6)28-12-7-14-31(19-28)48-18-10-16-44-24-39-23-41-44/h7-8,12-15,19-27H,9-11,16-18H2,1-6H3,(H,42,47)(H,40,43,46)
InChIKeyYMPPJOFUAIDMNV-UHFFFAOYSA-N
MW649.84 g/mol
LogP8.37
Rot. Bonds14

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

3-[2,6-di(propan-2-yl)-4-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]phenyl]-1-(4-methylpentyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (PubChem CID 67631737) has the molecular formula C38H47N7O3 and a molecular weight of 649.84 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)-4-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]phenyl]-1-(4-methylpentyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)-4-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]phenyl]-1-(4-methylpentyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
PubChem CID67631737
Molecular FormulaC38H47N7O3
Molecular Weight649.84 g/mol
Exact Mass649.37
IUPAC Name3-[2,6-di(propan-2-yl)-4-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]phenyl]-1-(4-methylpentyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
SMILESCC(C)CCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(OCCCn3cncn3)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C38H47N7O3/c1-25(2)11-9-17-45(34-22-29-13-8-15-40-36(29)43-37(34)46)38(47)42-35-32(26(3)4)20-30(21-33(35)27(5)6)28-12-7-14-31(19-28)48-18-10-16-44-24-39-23-41-44/h7-8,12-15,19-27H,9-11,16-18H2,1-6H3,(H,42,47)(H,40,43,46)
InChIKeyYMPPJOFUAIDMNV-UHFFFAOYSA-N
XLogP8.37
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-4-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]phenyl]-1-(4-methylpentyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The IUPAC name of 3-[2,6-di(propan-2-yl)-4-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]phenyl]-1-(4-methylpentyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (CID 67631737) is 3-[2,6-di(propan-2-yl)-4-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]phenyl]-1-(4-methylpentyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)-4-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]phenyl]-1-(4-methylpentyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The canonical SMILES for 3-[2,6-di(propan-2-yl)-4-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]phenyl]-1-(4-methylpentyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is CC(C)CCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(OCCCn3cncn3)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O.
What is the InChIKey of 3-[2,6-di(propan-2-yl)-4-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]phenyl]-1-(4-methylpentyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The InChIKey is YMPPJOFUAIDMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N7O3/c1-25(2)11-9-17-45(34-22-29-13-8-15-40-36(29)43-37(34)46)38(47)42-35-32(26(3)4)20-30(21-33(35)27(5)6)28-12-7-14-31(19-28)48-18-10-16-44-24-39-23-41-44/h7-8,12-15,19-27H,9-11,16-18H2,1-6H3,(H,42,47)(H,40,43,46).
What are the key properties of 3-[2,6-di(propan-2-yl)-4-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]phenyl]-1-(4-methylpentyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
3-[2,6-di(propan-2-yl)-4-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]phenyl]-1-(4-methylpentyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea has a molecular weight of 649.84 g/mol, XLogP of 8.37, 14 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-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]phenyl]-1-(4-methylpentyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is sourced from PubChem (CID 67631737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).