N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide

C19H19N5O3 — CID 6723715

IUPACN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)N1CCc2ccccc2C1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C19H19N5O3/c25-11-17(19(27)24-8-7-12-3-1-2-4-14(12)10-24)20-18(26)13-5-6-15-16(9-13)22-23-21-15/h1-6,9,17,25H,7-8,10-11H2,(H,20,26)(H,21,22,23)/t17-/m0/s1
InChIKeyRCUOUOUQNMSODI-KRWDZBQOSA-N
MW365.39 g/mol
LogP0.63
Rot. Bonds4

About N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide (PubChem CID 6723715) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
PubChem CID6723715
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)N1CCc2ccccc2C1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C19H19N5O3/c25-11-17(19(27)24-8-7-12-3-1-2-4-14(12)10-24)20-18(26)13-5-6-15-16(9-13)22-23-21-15/h1-6,9,17,25H,7-8,10-11H2,(H,20,26)(H,21,22,23)/t17-/m0/s1
InChIKeyRCUOUOUQNMSODI-KRWDZBQOSA-N
XLogP0.63
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide 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-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide
CID 6724783
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide
CID 3624480
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6416152
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6723730
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide
CID 6723291
2-(2H-benzotriazole-5-carbonylamino)-4-hydroxybutanoic acid
CID 61243320
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2382906
N-(1-hydroxy-3-methylbutan-2-yl)-2H-benzotriazole-5-carboxamide
CID 79252072
N-[(2S)-3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
CID 6724167
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 110347682
N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 22599915
3-chloro-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 110349024

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide (CID 6723715) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide is O=C(N[C@@H](CO)C(=O)N1CCc2ccccc2C1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide?
The InChIKey is RCUOUOUQNMSODI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N5O3/c25-11-17(19(27)24-8-7-12-3-1-2-4-14(12)10-24)20-18(26)13-5-6-15-16(9-13)22-23-21-15/h1-6,9,17,25H,7-8,10-11H2,(H,20,26)(H,21,22,23)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide?
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 6723715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).