N-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide

C20H21N5O2 — CID 167942714

IUPACN-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NC23CC(C)(C2)OC3C)nnn1-c1cccc2cnccc12
InChIInChI=1S/C20H21N5O2/c1-12-17(18(26)22-20-10-19(3,11-20)27-13(20)2)23-24-25(12)16-6-4-5-14-9-21-8-7-15(14)16/h4-9,13H,10-11H2,1-3H3,(H,22,26)
InChIKeyONWFBGQHKMQQHC-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.56
Rot. Bonds3

About N-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide

N-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide (PubChem CID 167942714) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide
PubChem CID167942714
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC NameN-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NC23CC(C)(C2)OC3C)nnn1-c1cccc2cnccc12
InChIInChI=1S/C20H21N5O2/c1-12-17(18(26)22-20-10-19(3,11-20)27-13(20)2)23-24-25(12)16-6-4-5-14-9-21-8-7-15(14)16/h4-9,13H,10-11H2,1-3H3,(H,22,26)
InChIKeyONWFBGQHKMQQHC-UHFFFAOYSA-N
XLogP2.56
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide with MolForge

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Related Compounds

2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid
CID 120522017
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone
CID 166202199
(2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid
CID 119359362
1-isoquinolin-5-yl-5-methyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119427242
1-isoquinolin-5-yl-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide
CID 120554698
1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride
CID 119447508
1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide
CID 96539581
1-isoquinolin-5-yl-5-methyl-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]triazole-4-carboxamide
CID 166221784
[(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119411822
1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119416900
1-isoquinolin-5-yl-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide
CID 86901378
1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-N-methyl-2,3-dihydroindole-2-carboxamide
CID 166224436

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide (CID 167942714) is N-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NC23CC(C)(C2)OC3C)nnn1-c1cccc2cnccc12.
What is the InChIKey of N-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide?
The InChIKey is ONWFBGQHKMQQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-12-17(18(26)22-20-10-19(3,11-20)27-13(20)2)23-24-25(12)16-6-4-5-14-9-21-8-7-15(14)16/h4-9,13H,10-11H2,1-3H3,(H,22,26).
What are the key properties of N-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide?
N-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 167942714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).