2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H22N6O — CID 72918252

IUPAC2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN1Cc2ccccc2CC1C(=O)NCCc1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C20H22N6O/c1-26-13-16-6-3-2-5-14(16)11-17(26)20(27)22-10-8-18-23-19(25-24-18)15-7-4-9-21-12-15/h2-7,9,12,17H,8,10-11,13H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyIVOJXOGSEFWWIT-UHFFFAOYSA-N
MW362.44 g/mol
LogP1.58
Rot. Bonds5

About 2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 72918252) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID72918252
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN1Cc2ccccc2CC1C(=O)NCCc1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C20H22N6O/c1-26-13-16-6-3-2-5-14(16)11-17(26)20(27)22-10-8-18-23-19(25-24-18)15-7-4-9-21-12-15/h2-7,9,12,17H,8,10-11,13H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyIVOJXOGSEFWWIT-UHFFFAOYSA-N
XLogP1.58
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 91790598
N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72928307
(3R)-2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95888750
trans-(1S,2S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 99789608
2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 77093837
N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]furan-2-carboxamide
CID 126468371
(3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 97275898
5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid
CID 123409970
3-pyrazol-1-yl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 50949722
2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide
CID 46997083
3-(oxazinan-2-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 46983881
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 46983110

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 72918252) is 2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN1Cc2ccccc2CC1C(=O)NCCc1nc(-c2cccnc2)n[nH]1.
What is the InChIKey of 2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IVOJXOGSEFWWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-26-13-16-6-3-2-5-14(16)11-17(26)20(27)22-10-8-18-23-19(25-24-18)15-7-4-9-21-12-15/h2-7,9,12,17H,8,10-11,13H2,1H3,(H,22,27)(H,23,24,25).
What are the key properties of 2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 362.44 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 72918252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).