N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide

C18H23N5O2 — CID 166299269

IUPACN-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide
SMILESO=C(NC[C@@H](O)CN1CCc2ccccc2C1)C1NCc2[nH]ncc21
InChIInChI=1S/C18H23N5O2/c24-14(11-23-6-5-12-3-1-2-4-13(12)10-23)7-20-18(25)17-15-8-21-22-16(15)9-19-17/h1-4,8,14,17,19,24H,5-7,9-11H2,(H,20,25)(H,21,22)/t14-,17?/m1/s1
InChIKeySEXTUFVRYAIUMP-XPCCGILXSA-N
MW341.42 g/mol
LogP0.09
Rot. Bonds5

About N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide

N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide (PubChem CID 166299269) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide
PubChem CID166299269
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC NameN-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide
SMILESO=C(NC[C@@H](O)CN1CCc2ccccc2C1)C1NCc2[nH]ncc21
InChIInChI=1S/C18H23N5O2/c24-14(11-23-6-5-12-3-1-2-4-13(12)10-23)7-20-18(25)17-15-8-21-22-16(15)9-19-17/h1-4,8,14,17,19,24H,5-7,9-11H2,(H,20,25)(H,21,22)/t14-,17?/m1/s1
InChIKeySEXTUFVRYAIUMP-XPCCGILXSA-N
XLogP0.09
TPSA93.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpyrazolidine-4-carboxamide
CID 133081880
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,2-oxazole-3-carboxamide
CID 97237895
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]oxane-3-carboxamide
CID 122136771
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 86808675
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydroindole-1-carboxamide
CID 142428204
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
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylurea
CID 51084452
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(pyridin-3-ylmethyl)urea
CID 110893301
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-2-azaspiro[4.5]decane-8-carboxamide
CID 166285273
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide?
The IUPAC name of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide (CID 166299269) is N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide?
The canonical SMILES for N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide is O=C(NC[C@@H](O)CN1CCc2ccccc2C1)C1NCc2[nH]ncc21.
What is the InChIKey of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide?
The InChIKey is SEXTUFVRYAIUMP-XPCCGILXSA-N. The full InChI is InChI=1S/C18H23N5O2/c24-14(11-23-6-5-12-3-1-2-4-13(12)10-23)7-20-18(25)17-15-8-21-22-16(15)9-19-17/h1-4,8,14,17,19,24H,5-7,9-11H2,(H,20,25)(H,21,22)/t14-,17?/m1/s1.
What are the key properties of N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide?
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 0.09, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide is sourced from PubChem (CID 166299269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).