(3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C17H22N4O2 — CID 94032289

IUPAC(3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1C[C@H](O)Cn1cccn1
InChIInChI=1S/C17H22N4O2/c1-18-17(23)16-9-13-5-2-3-6-14(13)10-20(16)11-15(22)12-21-8-4-7-19-21/h2-8,15-16,22H,9-12H2,1H3,(H,18,23)/t15-,16-/m0/s1
InChIKeySTSUXZNYKFNJBX-HOTGVXAUSA-N
MW314.39 g/mol
LogP0.42
Rot. Bonds5

About (3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 94032289) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID94032289
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1C[C@H](O)Cn1cccn1
InChIInChI=1S/C17H22N4O2/c1-18-17(23)16-9-13-5-2-3-6-14(13)10-20(16)11-15(22)12-21-8-4-7-19-21/h2-8,15-16,22H,9-12H2,1H3,(H,18,23)/t15-,16-/m0/s1
InChIKeySTSUXZNYKFNJBX-HOTGVXAUSA-N
XLogP0.42
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 100852297
(3S)-2-[(2R)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 124737482
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
CID 94177110
(3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94796629
2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47077883
2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42944005
(3S)-N-methyl-2-[(7-oxoazepan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 146134234
(3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895934
1-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-pyrazol-1-ylpropan-2-ol
CID 132970652
2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42954947
2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875851
(3R)-N-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 34202896

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 94032289) is (3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)[C@@H]1Cc2ccccc2CN1C[C@H](O)Cn1cccn1.
What is the InChIKey of (3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is STSUXZNYKFNJBX-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-18-17(23)16-9-13-5-2-3-6-14(13)10-20(16)11-15(22)12-21-8-4-7-19-21/h2-8,15-16,22H,9-12H2,1H3,(H,18,23)/t15-,16-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 94032289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).