N-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide

C23H23N5O2 — CID 167170583

IUPACN-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
SMILESCCCC(=O)NC(c1cccc(-n2cncn2)c1)c1cc(C)c2cccnc2c1O
InChIInChI=1S/C23H23N5O2/c1-3-6-20(29)27-21(16-7-4-8-17(12-16)28-14-24-13-26-28)19-11-15(2)18-9-5-10-25-22(18)23(19)30/h4-5,7-14,21,30H,3,6H2,1-2H3,(H,27,29)
InChIKeyAJRWBHPMMKPXCS-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.84
Rot. Bonds6

About N-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide

N-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide (PubChem CID 167170583) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
PubChem CID167170583
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
SMILESCCCC(=O)NC(c1cccc(-n2cncn2)c1)c1cc(C)c2cccnc2c1O
InChIInChI=1S/C23H23N5O2/c1-3-6-20(29)27-21(16-7-4-8-17(12-16)28-14-24-13-26-28)19-11-15(2)18-9-5-10-25-22(18)23(19)30/h4-5,7-14,21,30H,3,6H2,1-2H3,(H,27,29)
InChIKeyAJRWBHPMMKPXCS-UHFFFAOYSA-N
XLogP3.84
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(8-hydroxy-5-methylquinolin-7-yl)-pyridin-3-ylmethyl]butanamide
CID 164865676
N-[(8-hydroxy-5-methylquinolin-7-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 164865668
4-amino-N-[(8-hydroxy-5-methylquinolin-7-yl)-pyridin-3-ylmethyl]butanamide
CID 171433993
N-[(5-acetyl-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]butanamide
CID 164865631
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3-methoxyphenyl)methyl]butanamide
CID 164865561
N-[(8-hydroxy-5-pyrrolidin-1-ylquinolin-7-yl)-pyridin-3-ylmethyl]butanamide
CID 164865667
N-[(R)-(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]butanamide
CID 7064514
N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide
CID 164865661
N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-2-ylmethyl]butanamide
CID 164865703
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide
CID 92849369
N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methylphenyl)methyl]pentanamide
CID 46499581
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
CID 2054419

Frequently Asked Questions

What is the IUPAC name of N-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide?
The IUPAC name of N-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide (CID 167170583) is N-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide.
What is the SMILES notation for N-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide?
The canonical SMILES for N-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide is CCCC(=O)NC(c1cccc(-n2cncn2)c1)c1cc(C)c2cccnc2c1O.
What is the InChIKey of N-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide?
The InChIKey is AJRWBHPMMKPXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-3-6-20(29)27-21(16-7-4-8-17(12-16)28-14-24-13-26-28)19-11-15(2)18-9-5-10-25-22(18)23(19)30/h4-5,7-14,21,30H,3,6H2,1-2H3,(H,27,29).
What are the key properties of N-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide?
N-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide has a molecular weight of 401.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-hydroxy-5-methylquinolin-7-yl)-[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 167170583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).