5-[2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline

C23H23N3O — CID 91158714

IUPAC5-[2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline
SMILESCC(C)=CCn1c(C)c(C)c2ccnc(Oc3cccc4cnccc34)c21
InChIInChI=1S/C23H23N3O/c1-15(2)10-13-26-17(4)16(3)19-9-12-25-23(22(19)26)27-21-7-5-6-18-14-24-11-8-20(18)21/h5-12,14H,13H2,1-4H3
InChIKeyAYJRCACDXDOCIQ-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.96
Rot. Bonds4

About 5-[2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline

5-[2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline (PubChem CID 91158714) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is 5-[2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline.

Molecular Properties

Compound Name5-[2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline
PubChem CID91158714
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name5-[2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline
SMILESCC(C)=CCn1c(C)c(C)c2ccnc(Oc3cccc4cnccc34)c21
InChIInChI=1S/C23H23N3O/c1-15(2)10-13-26-17(4)16(3)19-9-12-25-23(22(19)26)27-21-7-5-6-18-14-24-11-8-20(18)21/h5-12,14H,13H2,1-4H3
InChIKeyAYJRCACDXDOCIQ-UHFFFAOYSA-N
XLogP5.96
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline with MolForge

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Related Compounds

5-[1-(methoxymethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline;hydrochloride
CID 142681030
2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridine;hydrochloride
CID 68813353
(2S)-1-isoquinolin-5-yloxypropan-2-amine
CID 69075857
2-isoquinolin-5-yloxybut-3-en-1-ol
CID 166518489
5-(5-bromopent-2-en-2-yl)isoquinoline
CID 79592001
isoquinolin-5-yl trifluoromethanesulfonate
CID 15171927
2-isoquinolin-5-yloxy-N-(2-oxoethyl)acetamide
CID 143072918
7-[(2-chlorophenoxy)methyl]-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridine
CID 11674963
7-[(2-chlorophenoxy)methyl]-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridine;hydrochloride
CID 11674962
N-(4-isoquinolin-5-yloxyphenyl)-2-phenoxyacetamide
CID 11372136
5-(2-methoxy-3-pyridinyl)isoquinoline
CID 102599406
5-[(3-methyl-2-pyridin-2-ylphenyl)methoxy]isoquinoline
CID 46935830

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline?
The IUPAC name of 5-[2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline (CID 91158714) is 5-[2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline.
What is the SMILES notation for 5-[2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline?
The canonical SMILES for 5-[2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline is CC(C)=CCn1c(C)c(C)c2ccnc(Oc3cccc4cnccc34)c21.
What is the InChIKey of 5-[2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline?
The InChIKey is AYJRCACDXDOCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O/c1-15(2)10-13-26-17(4)16(3)19-9-12-25-23(22(19)26)27-21-7-5-6-18-14-24-11-8-20(18)21/h5-12,14H,13H2,1-4H3.
What are the key properties of 5-[2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline?
5-[2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline has a molecular weight of 357.46 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-7-yl]oxyisoquinoline is sourced from PubChem (CID 91158714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).