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

C24H23N5O2 — CID 170983231

IUPAC3-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide
SMILESCc1c2cnn(-c3cccc(C(N)=O)c3)c(=O)c2c(C)n1-c1cccc(N2CCC2)c1
InChIInChI=1S/C24H23N5O2/c1-15-21-14-26-29(20-9-3-6-17(12-20)23(25)30)24(31)22(21)16(2)28(15)19-8-4-7-18(13-19)27-10-5-11-27/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H2,25,30)
InChIKeyCRGPFVNTCFMFOG-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.10
Rot. Bonds4

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

3-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide (PubChem CID 170983231) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide.

Molecular Properties

Compound Name3-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide
PubChem CID170983231
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name3-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide
SMILESCc1c2cnn(-c3cccc(C(N)=O)c3)c(=O)c2c(C)n1-c1cccc(N2CCC2)c1
InChIInChI=1S/C24H23N5O2/c1-15-21-14-26-29(20-9-3-6-17(12-20)23(25)30)24(31)22(21)16(2)28(15)19-8-4-7-18(13-19)27-10-5-11-27/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H2,25,30)
InChIKeyCRGPFVNTCFMFOG-UHFFFAOYSA-N
XLogP3.10
TPSA86.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide
CID 171059481
6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one
CID 166126516
6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one
CID 170983312
6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(1,3-thiazol-2-yl)pyrrolo[3,4-d]pyridazin-4-one
CID 170983353
6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
CID 166126756
5,7-dimethyl-6-(3-piperidin-1-ylphenyl)-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one
CID 170983335
6-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile
CID 170983330
6-[3-(azetidin-1-yl)phenyl]-3-(4-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
CID 170983373
6-[3-(dimethylamino)phenyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 170983303
3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
CID 166126511
5,7-dimethyl-3-phenyl-6-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one
CID 166126765
6-(3-methoxyphenyl)-3-(6-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
CID 170983377

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide?
The IUPAC name of 3-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide (CID 170983231) is 3-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide.
What is the SMILES notation for 3-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide?
The canonical SMILES for 3-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide is Cc1c2cnn(-c3cccc(C(N)=O)c3)c(=O)c2c(C)n1-c1cccc(N2CCC2)c1.
What is the InChIKey of 3-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide?
The InChIKey is CRGPFVNTCFMFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-15-21-14-26-29(20-9-3-6-17(12-20)23(25)30)24(31)22(21)16(2)28(15)19-8-4-7-18(13-19)27-10-5-11-27/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H2,25,30).
What are the key properties of 3-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide?
3-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide has a molecular weight of 413.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide is sourced from PubChem (CID 170983231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).