5-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]isoquinoline

C25H23N3O — CID 44529937

IUPAC5-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]isoquinoline
SMILESCOc1ccc(N2CCc3c(-c4cccc5cnccc45)cc(C)nc32)c(C)c1
InChIInChI=1S/C25H23N3O/c1-16-13-19(29-3)7-8-24(16)28-12-10-22-23(14-17(2)27-25(22)28)21-6-4-5-18-15-26-11-9-20(18)21/h4-9,11,13-15H,10,12H2,1-3H3
InChIKeyDZZZTXVMHNTRSJ-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.62
Rot. Bonds3

About 5-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]isoquinoline

5-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]isoquinoline (PubChem CID 44529937) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]isoquinoline.

Molecular Properties

Compound Name5-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]isoquinoline
PubChem CID44529937
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name5-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]isoquinoline
SMILESCOc1ccc(N2CCc3c(-c4cccc5cnccc45)cc(C)nc32)c(C)c1
InChIInChI=1S/C25H23N3O/c1-16-13-19(29-3)7-8-24(16)28-12-10-22-23(14-17(2)27-25(22)28)21-6-4-5-18-15-26-11-9-20(18)21/h4-9,11,13-15H,10,12H2,1-3H3
InChIKeyDZZZTXVMHNTRSJ-UHFFFAOYSA-N
XLogP5.62
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]isoquinoline?
The IUPAC name of 5-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]isoquinoline (CID 44529937) is 5-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]isoquinoline.
What is the SMILES notation for 5-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]isoquinoline?
The canonical SMILES for 5-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]isoquinoline is COc1ccc(N2CCc3c(-c4cccc5cnccc45)cc(C)nc32)c(C)c1.
What is the InChIKey of 5-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]isoquinoline?
The InChIKey is DZZZTXVMHNTRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O/c1-16-13-19(29-3)7-8-24(16)28-12-10-22-23(14-17(2)27-25(22)28)21-6-4-5-18-15-26-11-9-20(18)21/h4-9,11,13-15H,10,12H2,1-3H3.
What are the key properties of 5-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]isoquinoline?
5-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]isoquinoline has a molecular weight of 381.48 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]isoquinoline is sourced from PubChem (CID 44529937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).