4-(3H-benzimidazol-5-ylmethyl)-6,7-dimethoxyisoquinoline

C19H17N3O2 — CID 74539482

IUPAC4-(3H-benzimidazol-5-ylmethyl)-6,7-dimethoxyisoquinoline
SMILESCOc1cc2cncc(Cc3ccc4nc[nH]c4c3)c2cc1OC
InChIInChI=1S/C19H17N3O2/c1-23-18-7-14-10-20-9-13(15(14)8-19(18)24-2)5-12-3-4-16-17(6-12)22-11-21-16/h3-4,6-11H,5H2,1-2H3,(H,21,22)
InChIKeyDUQMPPVJCAQFSZ-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.72
Rot. Bonds4

About 4-(3H-benzimidazol-5-ylmethyl)-6,7-dimethoxyisoquinoline

4-(3H-benzimidazol-5-ylmethyl)-6,7-dimethoxyisoquinoline (PubChem CID 74539482) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-ylmethyl)-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-ylmethyl)-6,7-dimethoxyisoquinoline
PubChem CID74539482
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name4-(3H-benzimidazol-5-ylmethyl)-6,7-dimethoxyisoquinoline
SMILESCOc1cc2cncc(Cc3ccc4nc[nH]c4c3)c2cc1OC
InChIInChI=1S/C19H17N3O2/c1-23-18-7-14-10-20-9-13(15(14)8-19(18)24-2)5-12-3-4-16-17(6-12)22-11-21-16/h3-4,6-11H,5H2,1-2H3,(H,21,22)
InChIKeyDUQMPPVJCAQFSZ-UHFFFAOYSA-N
XLogP3.72
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-ylmethyl)-6,7-dimethoxyisoquinoline?
The IUPAC name of 4-(3H-benzimidazol-5-ylmethyl)-6,7-dimethoxyisoquinoline (CID 74539482) is 4-(3H-benzimidazol-5-ylmethyl)-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 4-(3H-benzimidazol-5-ylmethyl)-6,7-dimethoxyisoquinoline?
The canonical SMILES for 4-(3H-benzimidazol-5-ylmethyl)-6,7-dimethoxyisoquinoline is COc1cc2cncc(Cc3ccc4nc[nH]c4c3)c2cc1OC.
What is the InChIKey of 4-(3H-benzimidazol-5-ylmethyl)-6,7-dimethoxyisoquinoline?
The InChIKey is DUQMPPVJCAQFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-23-18-7-14-10-20-9-13(15(14)8-19(18)24-2)5-12-3-4-16-17(6-12)22-11-21-16/h3-4,6-11H,5H2,1-2H3,(H,21,22).
What are the key properties of 4-(3H-benzimidazol-5-ylmethyl)-6,7-dimethoxyisoquinoline?
4-(3H-benzimidazol-5-ylmethyl)-6,7-dimethoxyisoquinoline has a molecular weight of 319.36 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-ylmethyl)-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 74539482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).