3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]propanamide

C17H22ClN5O — CID 96581467

IUPAC3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]propanamide
SMILESCN(C[C@@H]1Cc2ccccc2CN1C)C(=O)CCc1nc(Cl)n[nH]1
InChIInChI=1S/C17H22ClN5O/c1-22-10-13-6-4-3-5-12(13)9-14(22)11-23(2)16(24)8-7-15-19-17(18)21-20-15/h3-6,14H,7-11H2,1-2H3,(H,19,20,21)/t14-/m0/s1
InChIKeyYRSOKLJSNJPOBB-AWEZNQCLSA-N
MW347.85 g/mol
LogP1.91
Rot. Bonds5

About 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]propanamide

3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]propanamide (PubChem CID 96581467) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]propanamide
PubChem CID96581467
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]propanamide
SMILESCN(C[C@@H]1Cc2ccccc2CN1C)C(=O)CCc1nc(Cl)n[nH]1
InChIInChI=1S/C17H22ClN5O/c1-22-10-13-6-4-3-5-12(13)9-14(22)11-23(2)16(24)8-7-15-19-17(18)21-20-15/h3-6,14H,7-11H2,1-2H3,(H,19,20,21)/t14-/m0/s1
InChIKeyYRSOKLJSNJPOBB-AWEZNQCLSA-N
XLogP1.91
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]propanamide
CID 70756048
N-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide
CID 96581004
N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 91774727
N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 97146560
N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70748714
methyl N-[2-[methyl-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-2-oxoethyl]carbamate
CID 96580861
N-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 124853333
N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 56911397
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]acetamide
CID 119070698
2-(dimethylamino)-N,4-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide
CID 70723221
2-(dimethylamino)-N,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]pyrimidine-5-carboxamide
CID 96573603
N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
CID 70727512

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]propanamide?
The IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]propanamide (CID 96581467) is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]propanamide.
What is the SMILES notation for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]propanamide?
The canonical SMILES for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]propanamide is CN(C[C@@H]1Cc2ccccc2CN1C)C(=O)CCc1nc(Cl)n[nH]1.
What is the InChIKey of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]propanamide?
The InChIKey is YRSOKLJSNJPOBB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-22-10-13-6-4-3-5-12(13)9-14(22)11-23(2)16(24)8-7-15-19-17(18)21-20-15/h3-6,14H,7-11H2,1-2H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]propanamide?
3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]propanamide has a molecular weight of 347.85 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]propanamide is sourced from PubChem (CID 96581467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).