N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide

C19H16ClN3O4 — CID 1084548

IUPACN-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
SMILESCCC(=O)N[C@@H](c1ccc(Cl)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C19H16ClN3O4/c1-2-16(24)22-17(11-5-7-12(20)8-6-11)14-10-15(23(26)27)13-4-3-9-21-18(13)19(14)25/h3-10,17,25H,2H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyHEHXZAPDZQSUBE-KRWDZBQOSA-N
MW385.81 g/mol
LogP4.12
Rot. Bonds5

About N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide

N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide (PubChem CID 1084548) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
PubChem CID1084548
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC NameN-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
SMILESCCC(=O)N[C@@H](c1ccc(Cl)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C19H16ClN3O4/c1-2-16(24)22-17(11-5-7-12(20)8-6-11)14-10-15(23(26)27)13-4-3-9-21-18(13)19(14)25/h3-10,17,25H,2H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyHEHXZAPDZQSUBE-KRWDZBQOSA-N
XLogP4.12
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 54.12
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-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 2920281
N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methylphenyl)methyl]pentanamide
CID 46499581
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide
CID 1312452
N-[(3-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]acetamide
CID 59201782
7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate
CID 7318951
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
CID 2054419
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
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-chlorophenyl)methyl]acetamide
CID 3136129
7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate
CID 7318956
N-[(S)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]pentanamide
CID 2294080
tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate
CID 171504697

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide (CID 1084548) is N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide is CCC(=O)N[C@@H](c1ccc(Cl)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide?
The InChIKey is HEHXZAPDZQSUBE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c1-2-16(24)22-17(11-5-7-12(20)8-6-11)14-10-15(23(26)27)13-4-3-9-21-18(13)19(14)25/h3-10,17,25H,2H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide?
N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide has a molecular weight of 385.81 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide is sourced from PubChem (CID 1084548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).