6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one

C27H30N6O — CID 170983312

IUPAC6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCc1c2cnn(-c3ccc(N4CCNCC4)cc3)c(=O)c2c(C)n1-c1cccc(N2CCC2)c1
InChIInChI=1S/C27H30N6O/c1-19-25-18-29-33(22-9-7-21(8-10-22)31-15-11-28-12-16-31)27(34)26(25)20(2)32(19)24-6-3-5-23(17-24)30-13-4-14-30/h3,5-10,17-18,28H,4,11-16H2,1-2H3
InChIKeyNMELVTMZZPQKBD-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.41
Rot. Bonds4

About 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one

6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 170983312) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one
PubChem CID170983312
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCc1c2cnn(-c3ccc(N4CCNCC4)cc3)c(=O)c2c(C)n1-c1cccc(N2CCC2)c1
InChIInChI=1S/C27H30N6O/c1-19-25-18-29-33(22-9-7-21(8-10-22)31-15-11-28-12-16-31)27(34)26(25)20(2)32(19)24-6-3-5-23(17-24)30-13-4-14-30/h3,5-10,17-18,28H,4,11-16H2,1-2H3
InChIKeyNMELVTMZZPQKBD-UHFFFAOYSA-N
XLogP3.41
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(2-methyl-4-pyridinyl)pyrrolo[3,4-d]pyridazin-4-one
CID 166126516
3-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide
CID 170983231
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-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]pyridine-3-carbonitrile
CID 170983330
5,7-dimethyl-6-(3-piperidin-1-ylphenyl)-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one
CID 170983335
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
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
5,7-dimethyl-3-phenyl-6-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one
CID 166126765
3-[6-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide
CID 171059481
3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
CID 166126511
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 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one (CID 170983312) is 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one is Cc1c2cnn(-c3ccc(N4CCNCC4)cc3)c(=O)c2c(C)n1-c1cccc(N2CCC2)c1.
What is the InChIKey of 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is NMELVTMZZPQKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-19-25-18-29-33(22-9-7-21(8-10-22)31-15-11-28-12-16-31)27(34)26(25)20(2)32(19)24-6-3-5-23(17-24)30-13-4-14-30/h3,5-10,17-18,28H,4,11-16H2,1-2H3.
What are the key properties of 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one?
6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 454.58 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-3-(4-piperazin-1-ylphenyl)pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 170983312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).