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

C33H36N4O4 — CID 22106136

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-4-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1c(-c2cccc(C#CCO)c2)c2cccnc2n(CCCO)c1=O
InChIInChI=1S/C33H36N4O4/c1-21(2)25-13-6-14-26(22(3)4)29(25)35-33(41)36-30-28(24-12-5-10-23(20-24)11-8-18-38)27-15-7-16-34-31(27)37(32(30)40)17-9-19-39/h5-7,10,12-16,20-22,38-39H,9,17-19H2,1-4H3,(H2,35,36,41)
InChIKeyHHSBIDVJRNUOOZ-UHFFFAOYSA-N
MW552.68 g/mol
LogP5.68
Rot. Bonds8

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

1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-4-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea (PubChem CID 22106136) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-4-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-4-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea
PubChem CID22106136
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-4-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1c(-c2cccc(C#CCO)c2)c2cccnc2n(CCCO)c1=O
InChIInChI=1S/C33H36N4O4/c1-21(2)25-13-6-14-26(22(3)4)29(25)35-33(41)36-30-28(24-12-5-10-23(20-24)11-8-18-38)27-15-7-16-34-31(27)37(32(30)40)17-9-19-39/h5-7,10,12-16,20-22,38-39H,9,17-19H2,1-4H3,(H2,35,36,41)
InChIKeyHHSBIDVJRNUOOZ-UHFFFAOYSA-N
XLogP5.68
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-4-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-4-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea (CID 22106136) is 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-4-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-4-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-4-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)Nc1c(-c2cccc(C#CCO)c2)c2cccnc2n(CCCO)c1=O.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-4-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea?
The InChIKey is HHSBIDVJRNUOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-21(2)25-13-6-14-26(22(3)4)29(25)35-33(41)36-30-28(24-12-5-10-23(20-24)11-8-18-38)27-15-7-16-34-31(27)37(32(30)40)17-9-19-39/h5-7,10,12-16,20-22,38-39H,9,17-19H2,1-4H3,(H2,35,36,41).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-4-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-4-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea has a molecular weight of 552.68 g/mol, XLogP of 5.68, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-4-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea is sourced from PubChem (CID 22106136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).