N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide

C23H25N3O4 — CID 1312452

IUPACN-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H](c1ccc(C(C)C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C23H25N3O4/c1-13(2)15-7-9-16(10-8-15)20(25-23(28)14(3)4)18-12-19(26(29)30)17-6-5-11-24-21(17)22(18)27/h5-14,20,27H,1-4H3,(H,25,28)/t20-/m1/s1
InChIKeyOVHTXSKBEMIRAI-HXUWFJFHSA-N
MW407.47 g/mol
LogP4.83
Rot. Bonds6

About N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide

N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide (PubChem CID 1312452) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide
PubChem CID1312452
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H](c1ccc(C(C)C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C23H25N3O4/c1-13(2)15-7-9-16(10-8-15)20(25-23(28)14(3)4)18-12-19(26(29)30)17-6-5-11-24-21(17)22(18)27/h5-14,20,27H,1-4H3,(H,25,28)/t20-/m1/s1
InChIKeyOVHTXSKBEMIRAI-HXUWFJFHSA-N
XLogP4.83
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 1084548
N-[(3-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]acetamide
CID 59201782
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-2-methylpropanamide
CID 3138762
N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methylphenyl)methyl]pentanamide
CID 46499581
tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate
CID 171504697
N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 2920281
1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea
CID 171504695
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
CID 2054419
7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate
CID 7120585
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-chlorophenyl)methyl]acetamide
CID 3136129
N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide
CID 2921187
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide
CID 92849369

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide?
The IUPAC name of N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide (CID 1312452) is N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide.
What is the SMILES notation for N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide?
The canonical SMILES for N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide is CC(C)C(=O)N[C@H](c1ccc(C(C)C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O.
What is the InChIKey of N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide?
The InChIKey is OVHTXSKBEMIRAI-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-13(2)15-7-9-16(10-8-15)20(25-23(28)14(3)4)18-12-19(26(29)30)17-6-5-11-24-21(17)22(18)27/h5-14,20,27H,1-4H3,(H,25,28)/t20-/m1/s1.
What are the key properties of N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide?
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide has a molecular weight of 407.47 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide is sourced from PubChem (CID 1312452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).