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

C38H42N4O3 — CID 67631106

IUPAC3-[4-[3-(3-hydroxypropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea
SMILESCC(C)c1cc(-c2cccc(CCCO)c2)cc(C(C)C)c1NC(=O)N(CCc1ccccc1)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C38H42N4O3/c1-25(2)32-22-31(29-15-8-13-28(21-29)14-10-20-43)23-33(26(3)4)35(32)40-38(45)42(19-17-27-11-6-5-7-12-27)34-24-30-16-9-18-39-36(30)41-37(34)44/h5-9,11-13,15-16,18,21-26,43H,10,14,17,19-20H2,1-4H3,(H,40,45)(H,39,41,44)
InChIKeyNZCXBRMXCCZZIF-UHFFFAOYSA-N
MW602.78 g/mol
LogP8.04
Rot. Bonds11

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

3-[4-[3-(3-hydroxypropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea (PubChem CID 67631106) has the molecular formula C38H42N4O3 and a molecular weight of 602.78 g/mol. Its IUPAC name is 3-[4-[3-(3-hydroxypropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name3-[4-[3-(3-hydroxypropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea
PubChem CID67631106
Molecular FormulaC38H42N4O3
Molecular Weight602.78 g/mol
Exact Mass602.33
IUPAC Name3-[4-[3-(3-hydroxypropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea
SMILESCC(C)c1cc(-c2cccc(CCCO)c2)cc(C(C)C)c1NC(=O)N(CCc1ccccc1)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C38H42N4O3/c1-25(2)32-22-31(29-15-8-13-28(21-29)14-10-20-43)23-33(26(3)4)35(32)40-38(45)42(19-17-27-11-6-5-7-12-27)34-24-30-16-9-18-39-36(30)41-37(34)44/h5-9,11-13,15-16,18,21-26,43H,10,14,17,19-20H2,1-4H3,(H,40,45)(H,39,41,44)
InChIKeyNZCXBRMXCCZZIF-UHFFFAOYSA-N
XLogP8.04
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-hydroxypropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea?
The IUPAC name of 3-[4-[3-(3-hydroxypropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea (CID 67631106) is 3-[4-[3-(3-hydroxypropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea.
What is the SMILES notation for 3-[4-[3-(3-hydroxypropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea?
The canonical SMILES for 3-[4-[3-(3-hydroxypropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea is CC(C)c1cc(-c2cccc(CCCO)c2)cc(C(C)C)c1NC(=O)N(CCc1ccccc1)c1cc2cccnc2[nH]c1=O.
What is the InChIKey of 3-[4-[3-(3-hydroxypropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea?
The InChIKey is NZCXBRMXCCZZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O3/c1-25(2)32-22-31(29-15-8-13-28(21-29)14-10-20-43)23-33(26(3)4)35(32)40-38(45)42(19-17-27-11-6-5-7-12-27)34-24-30-16-9-18-39-36(30)41-37(34)44/h5-9,11-13,15-16,18,21-26,43H,10,14,17,19-20H2,1-4H3,(H,40,45)(H,39,41,44).
What are the key properties of 3-[4-[3-(3-hydroxypropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea?
3-[4-[3-(3-hydroxypropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea has a molecular weight of 602.78 g/mol, XLogP of 8.04, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3-hydroxypropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea is sourced from PubChem (CID 67631106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).