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

C26H28N4O — CID 86729247

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)anilino]propan-2-ol
SMILESCn1cnc2ccc(-c3cccc(NCC(O)CN4CCc5ccccc5C4)c3)cc21
InChIInChI=1S/C26H28N4O/c1-29-18-28-25-10-9-21(14-26(25)29)20-7-4-8-23(13-20)27-15-24(31)17-30-12-11-19-5-2-3-6-22(19)16-30/h2-10,13-14,18,24,27,31H,11-12,15-17H2,1H3
InChIKeyMJDIURPBHVJDBM-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.07
Rot. Bonds6

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)anilino]propan-2-ol (PubChem CID 86729247) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)anilino]propan-2-ol
PubChem CID86729247
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)anilino]propan-2-ol
SMILESCn1cnc2ccc(-c3cccc(NCC(O)CN4CCc5ccccc5C4)c3)cc21
InChIInChI=1S/C26H28N4O/c1-29-18-28-25-10-9-21(14-26(25)29)20-7-4-8-23(13-20)27-15-24(31)17-30-12-11-19-5-2-3-6-22(19)16-30/h2-10,13-14,18,24,27,31H,11-12,15-17H2,1H3
InChIKeyMJDIURPBHVJDBM-UHFFFAOYSA-N
XLogP4.07
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)anilino]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)anilino]propan-2-ol (CID 86729247) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)anilino]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)anilino]propan-2-ol is Cn1cnc2ccc(-c3cccc(NCC(O)CN4CCc5ccccc5C4)c3)cc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)anilino]propan-2-ol?
The InChIKey is MJDIURPBHVJDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-29-18-28-25-10-9-21(14-26(25)29)20-7-4-8-23(13-20)27-15-24(31)17-30-12-11-19-5-2-3-6-22(19)16-30/h2-10,13-14,18,24,27,31H,11-12,15-17H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)anilino]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)anilino]propan-2-ol has a molecular weight of 412.54 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)anilino]propan-2-ol is sourced from PubChem (CID 86729247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).