6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile

C23H20N6O — CID 170983330

IUPAC6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile
SMILESCc1c2cnn(-c3ccc(C#N)cn3)c(=O)c2c(C)n1-c1cccc(N2CCC2)c1
InChIInChI=1S/C23H20N6O/c1-15-20-14-26-29(21-8-7-17(12-24)13-25-21)23(30)22(20)16(2)28(15)19-6-3-5-18(11-19)27-9-4-10-27/h3,5-8,11,13-14H,4,9-10H2,1-2H3
InChIKeyZCQBNXKRJXHSBV-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.27
Rot. Bonds3

About 6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile

6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile (PubChem CID 170983330) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile
PubChem CID170983330
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile
SMILESCc1c2cnn(-c3ccc(C#N)cn3)c(=O)c2c(C)n1-c1cccc(N2CCC2)c1
InChIInChI=1S/C23H20N6O/c1-15-20-14-26-29(21-8-7-17(12-24)13-25-21)23(30)22(20)16(2)28(15)19-6-3-5-18(11-19)27-9-4-10-27/h3,5-8,11,13-14H,4,9-10H2,1-2H3
InChIKeyZCQBNXKRJXHSBV-UHFFFAOYSA-N
XLogP3.27
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile (CID 170983330) is 6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile is Cc1c2cnn(-c3ccc(C#N)cn3)c(=O)c2c(C)n1-c1cccc(N2CCC2)c1.
What is the InChIKey of 6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile?
The InChIKey is ZCQBNXKRJXHSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c1-15-20-14-26-29(21-8-7-17(12-24)13-25-21)23(30)22(20)16(2)28(15)19-6-3-5-18(11-19)27-9-4-10-27/h3,5-8,11,13-14H,4,9-10H2,1-2H3.
What are the key properties of 6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile?
6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile has a molecular weight of 396.45 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 170983330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).