3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea

C26H26N4O4 — CID 653290

IUPAC3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea
SMILESCOc1cc2cc(CN(Cc3cccnc3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C26H26N4O4/c1-33-23-12-20-11-21(25(31)29-22(20)13-24(23)34-2)17-30(16-19-9-6-10-27-14-19)26(32)28-15-18-7-4-3-5-8-18/h3-14H,15-17H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyMBENVHPUZJYPSD-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.85
Rot. Bonds8

About 3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea

3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea (PubChem CID 653290) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea
PubChem CID653290
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea
SMILESCOc1cc2cc(CN(Cc3cccnc3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C26H26N4O4/c1-33-23-12-20-11-21(25(31)29-22(20)13-24(23)34-2)17-30(16-19-9-6-10-27-14-19)26(32)28-15-18-7-4-3-5-8-18/h3-14H,15-17H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyMBENVHPUZJYPSD-UHFFFAOYSA-N
XLogP3.85
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea (CID 653290) is 3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea is COc1cc2cc(CN(Cc3cccnc3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea?
The InChIKey is MBENVHPUZJYPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-33-23-12-20-11-21(25(31)29-22(20)13-24(23)34-2)17-30(16-19-9-6-10-27-14-19)26(32)28-15-18-7-4-3-5-8-18/h3-14H,15-17H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea?
3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea has a molecular weight of 458.52 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 653290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).