1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol

C33H33N3O3 — CID 86729243

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol
SMILESCOc1ccc(Cn2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)cc1
InChIInChI=1S/C33H33N3O3/c1-38-30-12-9-24(10-13-30)19-36-23-34-32-14-11-27(18-33(32)36)26-7-4-8-31(17-26)39-22-29(37)21-35-16-15-25-5-2-3-6-28(25)20-35/h2-14,17-18,23,29,37H,15-16,19-22H2,1H3
InChIKeyUWSWGCSOAZWODN-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.56
Rot. Bonds9

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol (PubChem CID 86729243) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol
PubChem CID86729243
Molecular FormulaC33H33N3O3
Molecular Weight519.65 g/mol
Exact Mass519.25
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol
SMILESCOc1ccc(Cn2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)cc1
InChIInChI=1S/C33H33N3O3/c1-38-30-12-9-24(10-13-30)19-36-23-34-32-14-11-27(18-33(32)36)26-7-4-8-31(17-26)39-22-29(37)21-35-16-15-25-5-2-3-6-28(25)20-35/h2-14,17-18,23,29,37H,15-16,19-22H2,1H3
InChIKeyUWSWGCSOAZWODN-UHFFFAOYSA-N
XLogP5.56
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.56
H-Bond Donors ≤ 51
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-[3-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol (CID 86729243) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol is COc1ccc(Cn2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)cc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol?
The InChIKey is UWSWGCSOAZWODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O3/c1-38-30-12-9-24(10-13-30)19-36-23-34-32-14-11-27(18-33(32)36)26-7-4-8-31(17-26)39-22-29(37)21-35-16-15-25-5-2-3-6-28(25)20-35/h2-14,17-18,23,29,37H,15-16,19-22H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol has a molecular weight of 519.65 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 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-[3-[3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 86729243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).