N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]-2H-benzotriazole-5-carboxamide

C19H23N5O2 — CID 139297385

IUPACN-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NC[C@H](O)CN1CCC2=C(C=CCC2)C1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C19H23N5O2/c25-16(12-24-8-7-13-3-1-2-4-15(13)11-24)10-20-19(26)14-5-6-17-18(9-14)22-23-21-17/h2,4-6,9,16,25H,1,3,7-8,10-12H2,(H,20,26)(H,21,22,23)/t16-/m0/s1
InChIKeyWCFVSNUPERTOLO-INIZCTEOSA-N
MW353.43 g/mol
LogP1.40
Rot. Bonds5

About N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]-2H-benzotriazole-5-carboxamide

N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]-2H-benzotriazole-5-carboxamide (PubChem CID 139297385) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]-2H-benzotriazole-5-carboxamide
PubChem CID139297385
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC NameN-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NC[C@H](O)CN1CCC2=C(C=CCC2)C1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C19H23N5O2/c25-16(12-24-8-7-13-3-1-2-4-15(13)11-24)10-20-19(26)14-5-6-17-18(9-14)22-23-21-17/h2,4-6,9,16,25H,1,3,7-8,10-12H2,(H,20,26)(H,21,22,23)/t16-/m0/s1
InChIKeyWCFVSNUPERTOLO-INIZCTEOSA-N
XLogP1.40
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide
CID 139437878
6-[(1-butanoylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
CID 139297417
N-[(2R)-2-hydroxypropyl]-2H-benzotriazole-5-carboxamide
CID 83031665
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2H-benzotriazole-5-carboxamide
CID 30530459
3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 157346985
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide
CID 147846071
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-sulfamoylbenzamide
CID 76900612
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766
N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)-2H-benzotriazole-5-carboxamide
CID 77091232
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 138454790

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]-2H-benzotriazole-5-carboxamide (CID 139297385) is N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]-2H-benzotriazole-5-carboxamide is O=C(NC[C@H](O)CN1CCC2=C(C=CCC2)C1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is WCFVSNUPERTOLO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N5O2/c25-16(12-24-8-7-13-3-1-2-4-15(13)11-24)10-20-19(26)14-5-6-17-18(9-14)22-23-21-17/h2,4-6,9,16,25H,1,3,7-8,10-12H2,(H,20,26)(H,21,22,23)/t16-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]-2H-benzotriazole-5-carboxamide?
N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 353.43 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-3-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)propyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 139297385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).