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

C17H23N5O — CID 94021218

IUPAC(2S)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](CNC(=O)[C@H](C)n1cncn1)N1CCc2ccccc2C1
InChIInChI=1S/C17H23N5O/c1-13(9-19-17(23)14(2)22-12-18-11-20-22)21-8-7-15-5-3-4-6-16(15)10-21/h3-6,11-14H,7-10H2,1-2H3,(H,19,23)/t13-,14-/m0/s1
InChIKeyGSDSXXKMQBROOR-KBPBESRZSA-N
MW313.41 g/mol
LogP1.40
Rot. Bonds5

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

(2S)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 94021218) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID94021218
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name(2S)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](CNC(=O)[C@H](C)n1cncn1)N1CCc2ccccc2C1
InChIInChI=1S/C17H23N5O/c1-13(9-19-17(23)14(2)22-12-18-11-20-22)21-8-7-15-5-3-4-6-16(15)10-21/h3-6,11-14H,7-10H2,1-2H3,(H,19,23)/t13-,14-/m0/s1
InChIKeyGSDSXXKMQBROOR-KBPBESRZSA-N
XLogP1.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-hydroxy-2-phenylacetamide
CID 111464478
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide
CID 94054122
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2R)-2-(ethylamino)propyl]propanamide;dihydrochloride
CID 120651396
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzamide
CID 32923012
3-amino-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrazine-2-carboxamide
CID 32929129
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438280
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(oxan-4-yl)acetamide
CID 120799294
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide
CID 111461265
N-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729141
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 51727801

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 94021218) is (2S)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide is C[C@@H](CNC(=O)[C@H](C)n1cncn1)N1CCc2ccccc2C1.
What is the InChIKey of (2S)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is GSDSXXKMQBROOR-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23N5O/c1-13(9-19-17(23)14(2)22-12-18-11-20-22)21-8-7-15-5-3-4-6-16(15)10-21/h3-6,11-14H,7-10H2,1-2H3,(H,19,23)/t13-,14-/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 313.41 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 94021218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).