1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea

C22H22N4O5 — CID 171504695

IUPAC1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(C(NC(=O)NC2CCC2)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1
InChIInChI=1S/C22H22N4O5/c1-31-15-9-7-13(8-10-15)19(25-22(28)24-14-4-2-5-14)17-12-18(26(29)30)16-6-3-11-23-20(16)21(17)27/h3,6-12,14,19,27H,2,4-5H2,1H3,(H2,24,25,28)
InChIKeyFEPBKFWTOMLAAB-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.80
Rot. Bonds6

About 1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea

1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea (PubChem CID 171504695) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea
PubChem CID171504695
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(C(NC(=O)NC2CCC2)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1
InChIInChI=1S/C22H22N4O5/c1-31-15-9-7-13(8-10-15)19(25-22(28)24-14-4-2-5-14)17-12-18(26(29)30)16-6-3-11-23-20(16)21(17)27/h3,6-12,14,19,27H,2,4-5H2,1H3,(H2,24,25,28)
InChIKeyFEPBKFWTOMLAAB-UHFFFAOYSA-N
XLogP3.80
TPSA126.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate
CID 171504697
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide
CID 1312452
7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate
CID 7318951
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]cyclohexanecarboxamide
CID 1320053
N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 2920281
N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 1084548
N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methylphenyl)methyl]pentanamide
CID 46499581
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide
CID 92849369
N-cyclohexyl-8-hydroxy-5-nitroquinoline-7-carboxamide
CID 171343179
N-[(3-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]acetamide
CID 59201782
N-[(R)-(5-chloro-8-hydroxyquinolin-7-yl)-(4-chlorophenyl)methyl]-4-methoxybenzamide
CID 2259163
N-[(S)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]pentanamide
CID 2294080

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea (CID 171504695) is 1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea is COc1ccc(C(NC(=O)NC2CCC2)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1.
What is the InChIKey of 1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea?
The InChIKey is FEPBKFWTOMLAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-31-15-9-7-13(8-10-15)19(25-22(28)24-14-4-2-5-14)17-12-18(26(29)30)16-6-3-11-23-20(16)21(17)27/h3,6-12,14,19,27H,2,4-5H2,1H3,(H2,24,25,28).
What are the key properties of 1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea?
1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea has a molecular weight of 422.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 171504695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).