2-(1H-benzimidazol-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline

C17H17N3O — CID 133409843

IUPAC2-(1H-benzimidazol-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CN(c1nc3ccccc3[nH]1)CC2
InChIInChI=1S/C17H17N3O/c1-21-14-7-6-12-8-9-20(11-13(12)10-14)17-18-15-4-2-3-5-16(15)19-17/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyKWIGNLJJLFPVOI-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.13
Rot. Bonds2

About 2-(1H-benzimidazol-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline

2-(1H-benzimidazol-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 133409843) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline
PubChem CID133409843
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-(1H-benzimidazol-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CN(c1nc3ccccc3[nH]1)CC2
InChIInChI=1S/C17H17N3O/c1-21-14-7-6-12-8-9-20(11-13(12)10-14)17-18-15-4-2-3-5-16(15)19-17/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyKWIGNLJJLFPVOI-UHFFFAOYSA-N
XLogP3.13
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline (CID 133409843) is 2-(1H-benzimidazol-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CN(c1nc3ccccc3[nH]1)CC2.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is KWIGNLJJLFPVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-21-14-7-6-12-8-9-20(11-13(12)10-14)17-18-15-4-2-3-5-16(15)19-17/h2-7,10H,8-9,11H2,1H3,(H,18,19).
What are the key properties of 2-(1H-benzimidazol-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline?
2-(1H-benzimidazol-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 279.34 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133409843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).