1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol

C22H28N4O2 — CID 130451772

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol
SMILESCn1cnc2cc(OCCNCC(O)CN3CCc4ccccc4C3)ccc21
InChIInChI=1S/C22H28N4O2/c1-25-16-24-21-12-20(6-7-22(21)25)28-11-9-23-13-19(27)15-26-10-8-17-4-2-3-5-18(17)14-26/h2-7,12,16,19,23,27H,8-11,13-15H2,1H3
InChIKeySQAWEXSTIUKEPN-UHFFFAOYSA-N
MW380.49 g/mol
LogP1.96
Rot. Bonds8

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol (PubChem CID 130451772) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol
PubChem CID130451772
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol
SMILESCn1cnc2cc(OCCNCC(O)CN3CCc4ccccc4C3)ccc21
InChIInChI=1S/C22H28N4O2/c1-25-16-24-21-12-20(6-7-22(21)25)28-11-9-23-13-19(27)15-26-10-8-17-4-2-3-5-18(17)14-26/h2-7,12,16,19,23,27H,8-11,13-15H2,1H3
InChIKeySQAWEXSTIUKEPN-UHFFFAOYSA-N
XLogP1.96
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol
CID 90241740
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide
CID 90328766
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
CID 26406279
(2R)-1-(5,6-difluorobenzimidazol-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 52538537
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methoxypyrimidin-2-yl)amino]propan-2-ol
CID 32806067
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]propan-2-ol
CID 51105017
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]propan-2-ol
CID 133489496
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea
CID 51080085
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide
CID 139296989
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-methylfuran-2-yl)methylamino]propan-2-ol
CID 110890001
1-(methylamino)-3-(6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 155535049

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol (CID 130451772) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol is Cn1cnc2cc(OCCNCC(O)CN3CCc4ccccc4C3)ccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol?
The InChIKey is SQAWEXSTIUKEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-25-16-24-21-12-20(6-7-22(21)25)28-11-9-23-13-19(27)15-26-10-8-17-4-2-3-5-18(17)14-26/h2-7,12,16,19,23,27H,8-11,13-15H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol has a molecular weight of 380.49 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol is sourced from PubChem (CID 130451772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).