1-(5-imidazol-1-yl-3-pyridinyl)-8,9-dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline

C22H21N5O2 — CID 50902888

IUPAC1-(5-imidazol-1-yl-3-pyridinyl)-8,9-dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline
SMILESCOc1cc2c(cc1OC)-c1c(-c3cncc(-n4ccnc4)c3)nc(C)n1CC2
InChIInChI=1S/C22H21N5O2/c1-14-25-21(16-8-17(12-24-11-16)26-7-5-23-13-26)22-18-10-20(29-3)19(28-2)9-15(18)4-6-27(14)22/h5,7-13H,4,6H2,1-3H3
InChIKeyNOABNEOXGUAGSC-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.68
Rot. Bonds4

About 1-(5-imidazol-1-yl-3-pyridinyl)-8,9-dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline

1-(5-imidazol-1-yl-3-pyridinyl)-8,9-dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline (PubChem CID 50902888) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-(5-imidazol-1-yl-3-pyridinyl)-8,9-dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline.

Molecular Properties

Compound Name1-(5-imidazol-1-yl-3-pyridinyl)-8,9-dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline
PubChem CID50902888
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name1-(5-imidazol-1-yl-3-pyridinyl)-8,9-dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline
SMILESCOc1cc2c(cc1OC)-c1c(-c3cncc(-n4ccnc4)c3)nc(C)n1CC2
InChIInChI=1S/C22H21N5O2/c1-14-25-21(16-8-17(12-24-11-16)26-7-5-23-13-26)22-18-10-20(29-3)19(28-2)9-15(18)4-6-27(14)22/h5,7-13H,4,6H2,1-3H3
InChIKeyNOABNEOXGUAGSC-UHFFFAOYSA-N
XLogP3.68
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-imidazol-1-yl-3-pyridinyl)-8,9-dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline?
The IUPAC name of 1-(5-imidazol-1-yl-3-pyridinyl)-8,9-dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline (CID 50902888) is 1-(5-imidazol-1-yl-3-pyridinyl)-8,9-dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline.
What is the SMILES notation for 1-(5-imidazol-1-yl-3-pyridinyl)-8,9-dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline?
The canonical SMILES for 1-(5-imidazol-1-yl-3-pyridinyl)-8,9-dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline is COc1cc2c(cc1OC)-c1c(-c3cncc(-n4ccnc4)c3)nc(C)n1CC2.
What is the InChIKey of 1-(5-imidazol-1-yl-3-pyridinyl)-8,9-dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline?
The InChIKey is NOABNEOXGUAGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-14-25-21(16-8-17(12-24-11-16)26-7-5-23-13-26)22-18-10-20(29-3)19(28-2)9-15(18)4-6-27(14)22/h5,7-13H,4,6H2,1-3H3.
What are the key properties of 1-(5-imidazol-1-yl-3-pyridinyl)-8,9-dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline?
1-(5-imidazol-1-yl-3-pyridinyl)-8,9-dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline has a molecular weight of 387.44 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-imidazol-1-yl-3-pyridinyl)-8,9-dimethoxy-3-methyl-5,6-dihydroimidazo[5,1-a]isoquinoline is sourced from PubChem (CID 50902888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).