tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate

C22H23N3O6 — CID 171504697

IUPACtert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(C(NC(=O)OC(C)(C)C)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1
InChIInChI=1S/C22H23N3O6/c1-22(2,3)31-21(27)24-18(13-7-9-14(30-4)10-8-13)16-12-17(25(28)29)15-6-5-11-23-19(15)20(16)26/h5-12,18,26H,1-4H3,(H,24,27)
InChIKeyPYFYFCIAUFLPJP-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.47
Rot. Bonds5

About tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate

tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate (PubChem CID 171504697) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate
PubChem CID171504697
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Nametert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(C(NC(=O)OC(C)(C)C)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1
InChIInChI=1S/C22H23N3O6/c1-22(2,3)31-21(27)24-18(13-7-9-14(30-4)10-8-13)16-12-17(25(28)29)15-6-5-11-23-19(15)20(16)26/h5-12,18,26H,1-4H3,(H,24,27)
InChIKeyPYFYFCIAUFLPJP-UHFFFAOYSA-N
XLogP4.47
TPSA123.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea
CID 171504695
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-[(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-[(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
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]cyclohexanecarboxamide
CID 1320053
N-[(8-hydroxy-5-nitroquinolin-7-yl)-(2-methylphenyl)methyl]-2-phenoxyacetamide
CID 67171815

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate (CID 171504697) is tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate is COc1ccc(C(NC(=O)OC(C)(C)C)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1.
What is the InChIKey of tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate?
The InChIKey is PYFYFCIAUFLPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-22(2,3)31-21(27)24-18(13-7-9-14(30-4)10-8-13)16-12-17(25(28)29)15-6-5-11-23-19(15)20(16)26/h5-12,18,26H,1-4H3,(H,24,27).
What are the key properties of tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate?
tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate has a molecular weight of 425.44 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 171504697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).