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

C41H49N5O3 — CID 22105963

IUPAC1-[4-[3-[2-(diethylamino)ethoxy]phenyl]-2-oxo-1-(2-phenylethyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCN(CC)CCOc1cccc(-c2c(NC(=O)Nc3c(C(C)C)cccc3C(C)C)c(=O)n(CCc3ccccc3)c3ncccc23)c1
InChIInChI=1S/C41H49N5O3/c1-7-45(8-2)25-26-49-32-18-12-17-31(27-32)36-35-21-14-23-42-39(35)46(24-22-30-15-10-9-11-16-30)40(47)38(36)44-41(48)43-37-33(28(3)4)19-13-20-34(37)29(5)6/h9-21,23,27-29H,7-8,22,24-26H2,1-6H3,(H2,43,44,48)
InChIKeyBFBYFBGGFGCXDE-UHFFFAOYSA-N
MW659.88 g/mol
LogP8.92
Rot. Bonds14

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

1-[4-[3-[2-(diethylamino)ethoxy]phenyl]-2-oxo-1-(2-phenylethyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 22105963) has the molecular formula C41H49N5O3 and a molecular weight of 659.88 g/mol. Its IUPAC name is 1-[4-[3-[2-(diethylamino)ethoxy]phenyl]-2-oxo-1-(2-phenylethyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-[2-(diethylamino)ethoxy]phenyl]-2-oxo-1-(2-phenylethyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID22105963
Molecular FormulaC41H49N5O3
Molecular Weight659.88 g/mol
Exact Mass659.38
IUPAC Name1-[4-[3-[2-(diethylamino)ethoxy]phenyl]-2-oxo-1-(2-phenylethyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCN(CC)CCOc1cccc(-c2c(NC(=O)Nc3c(C(C)C)cccc3C(C)C)c(=O)n(CCc3ccccc3)c3ncccc23)c1
InChIInChI=1S/C41H49N5O3/c1-7-45(8-2)25-26-49-32-18-12-17-31(27-32)36-35-21-14-23-42-39(35)46(24-22-30-15-10-9-11-16-30)40(47)38(36)44-41(48)43-37-33(28(3)4)19-13-20-34(37)29(5)6/h9-21,23,27-29H,7-8,22,24-26H2,1-6H3,(H2,43,44,48)
InChIKeyBFBYFBGGFGCXDE-UHFFFAOYSA-N
XLogP8.92
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.88
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(diethylamino)ethoxy]phenyl]-2-oxo-1-(2-phenylethyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[4-[3-[2-(diethylamino)ethoxy]phenyl]-2-oxo-1-(2-phenylethyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 22105963) is 1-[4-[3-[2-(diethylamino)ethoxy]phenyl]-2-oxo-1-(2-phenylethyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[3-[2-(diethylamino)ethoxy]phenyl]-2-oxo-1-(2-phenylethyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[4-[3-[2-(diethylamino)ethoxy]phenyl]-2-oxo-1-(2-phenylethyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is CCN(CC)CCOc1cccc(-c2c(NC(=O)Nc3c(C(C)C)cccc3C(C)C)c(=O)n(CCc3ccccc3)c3ncccc23)c1.
What is the InChIKey of 1-[4-[3-[2-(diethylamino)ethoxy]phenyl]-2-oxo-1-(2-phenylethyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is BFBYFBGGFGCXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N5O3/c1-7-45(8-2)25-26-49-32-18-12-17-31(27-32)36-35-21-14-23-42-39(35)46(24-22-30-15-10-9-11-16-30)40(47)38(36)44-41(48)43-37-33(28(3)4)19-13-20-34(37)29(5)6/h9-21,23,27-29H,7-8,22,24-26H2,1-6H3,(H2,43,44,48).
What are the key properties of 1-[4-[3-[2-(diethylamino)ethoxy]phenyl]-2-oxo-1-(2-phenylethyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[4-[3-[2-(diethylamino)ethoxy]phenyl]-2-oxo-1-(2-phenylethyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 659.88 g/mol, XLogP of 8.92, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-(diethylamino)ethoxy]phenyl]-2-oxo-1-(2-phenylethyl)-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 22105963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).