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

C31H29N3O2 — CID 86729249

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-phenylbenzimidazol-5-yl)phenoxy]propan-2-ol
SMILESOC(COc1cccc(-c2ccc3ncn(-c4ccccc4)c3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C31H29N3O2/c35-28(20-33-16-15-23-7-4-5-8-26(23)19-33)21-36-29-12-6-9-24(17-29)25-13-14-30-31(18-25)34(22-32-30)27-10-2-1-3-11-27/h1-14,17-18,22,28,35H,15-16,19-21H2
InChIKeyAZSAMQDNLQTRQR-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.49
Rot. Bonds7

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-phenylbenzimidazol-5-yl)phenoxy]propan-2-ol (PubChem CID 86729249) has the molecular formula C31H29N3O2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-phenylbenzimidazol-5-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-phenylbenzimidazol-5-yl)phenoxy]propan-2-ol
PubChem CID86729249
Molecular FormulaC31H29N3O2
Molecular Weight475.59 g/mol
Exact Mass475.23
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-phenylbenzimidazol-5-yl)phenoxy]propan-2-ol
SMILESOC(COc1cccc(-c2ccc3ncn(-c4ccccc4)c3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C31H29N3O2/c35-28(20-33-16-15-23-7-4-5-8-26(23)19-33)21-36-29-12-6-9-24(17-29)25-13-14-30-31(18-25)34(22-32-30)27-10-2-1-3-11-27/h1-14,17-18,22,28,35H,15-16,19-21H2
InChIKeyAZSAMQDNLQTRQR-UHFFFAOYSA-N
XLogP5.49
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.49
H-Bond Donors ≤ 51
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-phenylbenzimidazol-5-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-phenylbenzimidazol-5-yl)phenoxy]propan-2-ol (CID 86729249) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-phenylbenzimidazol-5-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-phenylbenzimidazol-5-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-phenylbenzimidazol-5-yl)phenoxy]propan-2-ol is OC(COc1cccc(-c2ccc3ncn(-c4ccccc4)c3c2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-phenylbenzimidazol-5-yl)phenoxy]propan-2-ol?
The InChIKey is AZSAMQDNLQTRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O2/c35-28(20-33-16-15-23-7-4-5-8-26(23)19-33)21-36-29-12-6-9-24(17-29)25-13-14-30-31(18-25)34(22-32-30)27-10-2-1-3-11-27/h1-14,17-18,22,28,35H,15-16,19-21H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-phenylbenzimidazol-5-yl)phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-phenylbenzimidazol-5-yl)phenoxy]propan-2-ol has a molecular weight of 475.59 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 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-phenylbenzimidazol-5-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 86729249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).