N-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide

C29H27N5O3 — CID 167890468

IUPACN-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide
SMILESCOc1ccc(C(CCO)NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)cc1
InChIInChI=1S/C29H27N5O3/c1-37-25-10-8-20(9-11-25)27(13-15-35)31-29(36)26-5-3-2-4-24(26)18-34-19-28(32-33-34)22-6-7-23-17-30-14-12-21(23)16-22/h2-12,14,16-17,19,27,35H,13,15,18H2,1H3,(H,31,36)
InChIKeyBHZOSDLYQFJEDT-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.40
Rot. Bonds9

About N-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide

N-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide (PubChem CID 167890468) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is N-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide
PubChem CID167890468
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC NameN-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide
SMILESCOc1ccc(C(CCO)NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)cc1
InChIInChI=1S/C29H27N5O3/c1-37-25-10-8-20(9-11-25)27(13-15-35)31-29(36)26-5-3-2-4-24(26)18-34-19-28(32-33-34)22-6-7-23-17-30-14-12-21(23)16-22/h2-12,14,16-17,19,27,35H,13,15,18H2,1H3,(H,31,36)
InChIKeyBHZOSDLYQFJEDT-UHFFFAOYSA-N
XLogP4.40
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide
CID 166365583
N-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide
CID 167923390
2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide
CID 166365579
N-[(1S)-1-phenylpropyl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzamide
CID 167924533
2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 167990413
N-[1-(4-methoxyphenyl)propyl]-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55532036
N-propan-2-yl-2-[[4-[6-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]methyl]benzamide
CID 167878540
N-[1-(3-fluorophenyl)-2-hydroxyethyl]-2-[(4-quinolin-5-yltriazol-1-yl)methyl]benzamide
CID 166365515
1-[(2-methylphenyl)methyl]-N-[(1S)-1-(4-methylphenyl)propyl]triazole-4-carboxamide
CID 42213988
N-[(1R)-3-hydroxy-1-phenylpropyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662966
2-iodo-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 92677839
5-[4-(4-methoxyphenyl)triazol-1-yl]pentan-1-ol
CID 118336678

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide?
The IUPAC name of N-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide (CID 167890468) is N-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide is COc1ccc(C(CCO)NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)cc1.
What is the InChIKey of N-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide?
The InChIKey is BHZOSDLYQFJEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-37-25-10-8-20(9-11-25)27(13-15-35)31-29(36)26-5-3-2-4-24(26)18-34-19-28(32-33-34)22-6-7-23-17-30-14-12-21(23)16-22/h2-12,14,16-17,19,27,35H,13,15,18H2,1H3,(H,31,36).
What are the key properties of N-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide?
N-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide has a molecular weight of 493.57 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide is sourced from PubChem (CID 167890468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).