1-[(2-chloro-8-methylquinolin-3-yl)methyl]-3-(3-cyanophenyl)-1-(furan-2-ylmethyl)urea

C24H19ClN4O2 — CID 1439943

IUPAC1-[(2-chloro-8-methylquinolin-3-yl)methyl]-3-(3-cyanophenyl)-1-(furan-2-ylmethyl)urea
SMILESCc1cccc2cc(CN(Cc3ccco3)C(=O)Nc3cccc(C#N)c3)c(Cl)nc12
InChIInChI=1S/C24H19ClN4O2/c1-16-5-2-7-18-12-19(23(25)28-22(16)18)14-29(15-21-9-4-10-31-21)24(30)27-20-8-3-6-17(11-20)13-26/h2-12H,14-15H2,1H3,(H,27,30)
InChIKeyFSABWXNUKXBSCU-UHFFFAOYSA-N
MW430.90 g/mol
LogP5.90
Rot. Bonds5

About 1-[(2-chloro-8-methylquinolin-3-yl)methyl]-3-(3-cyanophenyl)-1-(furan-2-ylmethyl)urea

1-[(2-chloro-8-methylquinolin-3-yl)methyl]-3-(3-cyanophenyl)-1-(furan-2-ylmethyl)urea (PubChem CID 1439943) has the molecular formula C24H19ClN4O2 and a molecular weight of 430.90 g/mol. Its IUPAC name is 1-[(2-chloro-8-methylquinolin-3-yl)methyl]-3-(3-cyanophenyl)-1-(furan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2-chloro-8-methylquinolin-3-yl)methyl]-3-(3-cyanophenyl)-1-(furan-2-ylmethyl)urea
PubChem CID1439943
Molecular FormulaC24H19ClN4O2
Molecular Weight430.90 g/mol
Exact Mass430.12
IUPAC Name1-[(2-chloro-8-methylquinolin-3-yl)methyl]-3-(3-cyanophenyl)-1-(furan-2-ylmethyl)urea
SMILESCc1cccc2cc(CN(Cc3ccco3)C(=O)Nc3cccc(C#N)c3)c(Cl)nc12
InChIInChI=1S/C24H19ClN4O2/c1-16-5-2-7-18-12-19(23(25)28-22(16)18)14-29(15-21-9-4-10-31-21)24(30)27-20-8-3-6-17(11-20)13-26/h2-12H,14-15H2,1H3,(H,27,30)
InChIKeyFSABWXNUKXBSCU-UHFFFAOYSA-N
XLogP5.90
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.90
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-8-methylquinolin-3-yl)methyl]-3-(3-cyanophenyl)-1-(furan-2-ylmethyl)urea?
The IUPAC name of 1-[(2-chloro-8-methylquinolin-3-yl)methyl]-3-(3-cyanophenyl)-1-(furan-2-ylmethyl)urea (CID 1439943) is 1-[(2-chloro-8-methylquinolin-3-yl)methyl]-3-(3-cyanophenyl)-1-(furan-2-ylmethyl)urea.
What is the SMILES notation for 1-[(2-chloro-8-methylquinolin-3-yl)methyl]-3-(3-cyanophenyl)-1-(furan-2-ylmethyl)urea?
The canonical SMILES for 1-[(2-chloro-8-methylquinolin-3-yl)methyl]-3-(3-cyanophenyl)-1-(furan-2-ylmethyl)urea is Cc1cccc2cc(CN(Cc3ccco3)C(=O)Nc3cccc(C#N)c3)c(Cl)nc12.
What is the InChIKey of 1-[(2-chloro-8-methylquinolin-3-yl)methyl]-3-(3-cyanophenyl)-1-(furan-2-ylmethyl)urea?
The InChIKey is FSABWXNUKXBSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O2/c1-16-5-2-7-18-12-19(23(25)28-22(16)18)14-29(15-21-9-4-10-31-21)24(30)27-20-8-3-6-17(11-20)13-26/h2-12H,14-15H2,1H3,(H,27,30).
What are the key properties of 1-[(2-chloro-8-methylquinolin-3-yl)methyl]-3-(3-cyanophenyl)-1-(furan-2-ylmethyl)urea?
1-[(2-chloro-8-methylquinolin-3-yl)methyl]-3-(3-cyanophenyl)-1-(furan-2-ylmethyl)urea has a molecular weight of 430.90 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-8-methylquinolin-3-yl)methyl]-3-(3-cyanophenyl)-1-(furan-2-ylmethyl)urea is sourced from PubChem (CID 1439943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).