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

C23H26N6O — CID 90241907

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol
SMILESCn1cnc2cc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)ccc21
InChIInChI=1S/C23H26N6O/c1-28-15-25-21-10-17(6-7-22(21)28)20-11-23(27-26-20)24-12-19(30)14-29-9-8-16-4-2-3-5-18(16)13-29/h2-7,10-11,15,19,30H,8-9,12-14H2,1H3,(H2,24,26,27)
InChIKeyPIGDBEGILVSVGP-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.79
Rot. Bonds6

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol (PubChem CID 90241907) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol
PubChem CID90241907
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol
SMILESCn1cnc2cc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)ccc21
InChIInChI=1S/C23H26N6O/c1-28-15-25-21-10-17(6-7-22(21)28)20-11-23(27-26-20)24-12-19(30)14-29-9-8-16-4-2-3-5-18(16)13-29/h2-7,10-11,15,19,30H,8-9,12-14H2,1H3,(H2,24,26,27)
InChIKeyPIGDBEGILVSVGP-UHFFFAOYSA-N
XLogP2.79
TPSA82.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol (CID 90241907) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol is Cn1cnc2cc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)ccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol?
The InChIKey is PIGDBEGILVSVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-28-15-25-21-10-17(6-7-22(21)28)20-11-23(27-26-20)24-12-19(30)14-29-9-8-16-4-2-3-5-18(16)13-29/h2-7,10-11,15,19,30H,8-9,12-14H2,1H3,(H2,24,26,27).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol has a molecular weight of 402.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 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-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol is sourced from PubChem (CID 90241907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).