2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine

C22H33N7O — CID 111995219

IUPAC2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
SMILESCCN/C(=N\CC(O)CN1CCc2ccccc2C1)NC1CCc2nc(C)nn2C1
InChIInChI=1S/C22H33N7O/c1-3-23-22(26-19-8-9-21-25-16(2)27-29(21)14-19)24-12-20(30)15-28-11-10-17-6-4-5-7-18(17)13-28/h4-7,19-20,30H,3,8-15H2,1-2H3,(H2,23,24,26)
InChIKeySQUXVGKRSKKTIK-UHFFFAOYSA-N
MW411.55 g/mol
LogP0.88
Rot. Bonds6

About 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine (PubChem CID 111995219) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
PubChem CID111995219
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
SMILESCCN/C(=N\CC(O)CN1CCc2ccccc2C1)NC1CCc2nc(C)nn2C1
InChIInChI=1S/C22H33N7O/c1-3-23-22(26-19-8-9-21-25-16(2)27-29(21)14-19)24-12-20(30)15-28-11-10-17-6-4-5-7-18(17)13-28/h4-7,19-20,30H,3,8-15H2,1-2H3,(H2,23,24,26)
InChIKeySQUXVGKRSKKTIK-UHFFFAOYSA-N
XLogP0.88
TPSA90.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol
CID 95979078
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111994216
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine
CID 111995191
methyl 4-[[N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111994004
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980229
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939714
N-[2-[[ethylamino-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111995202
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 119156176
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137569
1-ethyl-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111994151
1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 111393153
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990466

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine (CID 111995219) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine.
What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine is CCN/C(=N\CC(O)CN1CCc2ccccc2C1)NC1CCc2nc(C)nn2C1.
What is the InChIKey of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The InChIKey is SQUXVGKRSKKTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O/c1-3-23-22(26-19-8-9-21-25-16(2)27-29(21)14-19)24-12-20(30)15-28-11-10-17-6-4-5-7-18(17)13-28/h4-7,19-20,30H,3,8-15H2,1-2H3,(H2,23,24,26).
What are the key properties of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine has a molecular weight of 411.55 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine is sourced from PubChem (CID 111995219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).