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

C27H30N6O2 — CID 139382657

IUPAC1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile
SMILESCC(=O)N1CCc2c(c(-c3cccc4cc(N5CCC(C#N)C5)ncc34)nn2C2CCOCC2)C1
InChIInChI=1S/C27H30N6O2/c1-18(34)31-10-6-25-24(17-31)27(30-33(25)21-7-11-35-12-8-21)22-4-2-3-20-13-26(29-15-23(20)22)32-9-5-19(14-28)16-32/h2-4,13,15,19,21H,5-12,16-17H2,1H3
InChIKeyDJSHZSFSVVWRLV-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.70
Rot. Bonds3

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

1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile (PubChem CID 139382657) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile
PubChem CID139382657
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile
SMILESCC(=O)N1CCc2c(c(-c3cccc4cc(N5CCC(C#N)C5)ncc34)nn2C2CCOCC2)C1
InChIInChI=1S/C27H30N6O2/c1-18(34)31-10-6-25-24(17-31)27(30-33(25)21-7-11-35-12-8-21)22-4-2-3-20-13-26(29-15-23(20)22)32-9-5-19(14-28)16-32/h2-4,13,15,19,21H,5-12,16-17H2,1H3
InChIKeyDJSHZSFSVVWRLV-UHFFFAOYSA-N
XLogP3.70
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile (CID 139382657) is 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile is CC(=O)N1CCc2c(c(-c3cccc4cc(N5CCC(C#N)C5)ncc34)nn2C2CCOCC2)C1.
What is the InChIKey of 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile?
The InChIKey is DJSHZSFSVVWRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-18(34)31-10-6-25-24(17-31)27(30-33(25)21-7-11-35-12-8-21)22-4-2-3-20-13-26(29-15-23(20)22)32-9-5-19(14-28)16-32/h2-4,13,15,19,21H,5-12,16-17H2,1H3.
What are the key properties of 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile?
1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile has a molecular weight of 470.58 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 139382657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).