1-[3-[3-(3,3-dimethylpyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C28H35N5O2 — CID 139382552

IUPAC1-[3-[3-(3,3-dimethylpyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc4cc(N5CCC(C)(C)C5)ncc34)nn2C2CCOCC2)C1
InChIInChI=1S/C28H35N5O2/c1-19(34)31-11-7-25-24(17-31)27(30-33(25)21-8-13-35-14-9-21)22-6-4-5-20-15-26(29-16-23(20)22)32-12-10-28(2,3)18-32/h4-6,15-16,21H,7-14,17-18H2,1-3H3
InChIKeyMKWYLXZAYAXEDT-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.59
Rot. Bonds3

About 1-[3-[3-(3,3-dimethylpyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[3-(3,3-dimethylpyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 139382552) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 1-[3-[3-(3,3-dimethylpyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(3,3-dimethylpyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID139382552
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name1-[3-[3-(3,3-dimethylpyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc4cc(N5CCC(C)(C)C5)ncc34)nn2C2CCOCC2)C1
InChIInChI=1S/C28H35N5O2/c1-19(34)31-11-7-25-24(17-31)27(30-33(25)21-8-13-35-14-9-21)22-6-4-5-20-15-26(29-16-23(20)22)32-12-10-28(2,3)18-32/h4-6,15-16,21H,7-14,17-18H2,1-3H3
InChIKeyMKWYLXZAYAXEDT-UHFFFAOYSA-N
XLogP4.59
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[3-(3,3-dimethylpyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3,3-dimethylpyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[3-(3,3-dimethylpyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 139382552) is 1-[3-[3-(3,3-dimethylpyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[3-(3,3-dimethylpyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[3-(3,3-dimethylpyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3cccc4cc(N5CCC(C)(C)C5)ncc34)nn2C2CCOCC2)C1.
What is the InChIKey of 1-[3-[3-(3,3-dimethylpyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is MKWYLXZAYAXEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-19(34)31-11-7-25-24(17-31)27(30-33(25)21-8-13-35-14-9-21)22-6-4-5-20-15-26(29-16-23(20)22)32-12-10-28(2,3)18-32/h4-6,15-16,21H,7-14,17-18H2,1-3H3.
What are the key properties of 1-[3-[3-(3,3-dimethylpyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[3-(3,3-dimethylpyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 473.62 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3,3-dimethylpyrrolidin-1-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 139382552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).