1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea

C25H23ClN4O — CID 1459942

IUPAC1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
SMILESCc1cc2cc(CN(Cc3cccnc3)C(=O)Nc3ccccc3)c(Cl)nc2cc1C
InChIInChI=1S/C25H23ClN4O/c1-17-11-20-13-21(24(26)29-23(20)12-18(17)2)16-30(15-19-7-6-10-27-14-19)25(31)28-22-8-4-3-5-9-22/h3-14H,15-16H2,1-2H3,(H,28,31)
InChIKeyFNDLEICJQGIRLK-UHFFFAOYSA-N
MW430.94 g/mol
LogP6.13
Rot. Bonds5

About 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea

1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea (PubChem CID 1459942) has the molecular formula C25H23ClN4O and a molecular weight of 430.94 g/mol. Its IUPAC name is 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
PubChem CID1459942
Molecular FormulaC25H23ClN4O
Molecular Weight430.94 g/mol
Exact Mass430.16
IUPAC Name1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
SMILESCc1cc2cc(CN(Cc3cccnc3)C(=O)Nc3ccccc3)c(Cl)nc2cc1C
InChIInChI=1S/C25H23ClN4O/c1-17-11-20-13-21(24(26)29-23(20)12-18(17)2)16-30(15-19-7-6-10-27-14-19)25(31)28-22-8-4-3-5-9-22/h3-14H,15-16H2,1-2H3,(H,28,31)
InChIKeyFNDLEICJQGIRLK-UHFFFAOYSA-N
XLogP6.13
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide
CID 3216942
N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 43813615
1-[(2-methylphenyl)methyl]-3-pyridin-3-yl-1-(pyridin-3-ylmethyl)urea
CID 47075709
1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 5147202
1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 1138005
1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 3216893
N-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43813584
N-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 43813583
N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide
CID 43813641
1-[(2-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)urea
CID 692924
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 1454936
1-benzyl-3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1462413

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea (CID 1459942) is 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea is Cc1cc2cc(CN(Cc3cccnc3)C(=O)Nc3ccccc3)c(Cl)nc2cc1C.
What is the InChIKey of 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea?
The InChIKey is FNDLEICJQGIRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O/c1-17-11-20-13-21(24(26)29-23(20)12-18(17)2)16-30(15-19-7-6-10-27-14-19)25(31)28-22-8-4-3-5-9-22/h3-14H,15-16H2,1-2H3,(H,28,31).
What are the key properties of 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea?
1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea has a molecular weight of 430.94 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 1459942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).