[3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate

C26H30N6O3 — CID 134564228

IUPAC[3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate
SMILESCNC(=O)OCCC(Oc1cccc(-n2nc3c(N(C)C)nnc(C)c3c2C)c1)c1ccccc1
InChIInChI=1S/C26H30N6O3/c1-17-23-18(2)32(30-24(23)25(29-28-17)31(4)5)20-12-9-13-21(16-20)35-22(14-15-34-26(33)27-3)19-10-7-6-8-11-19/h6-13,16,22H,14-15H2,1-5H3,(H,27,33)
InChIKeyFQDCYTIHAMPQNY-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.36
Rot. Bonds8

About [3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate

[3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate (PubChem CID 134564228) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is [3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate
PubChem CID134564228
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name[3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate
SMILESCNC(=O)OCCC(Oc1cccc(-n2nc3c(N(C)C)nnc(C)c3c2C)c1)c1ccccc1
InChIInChI=1S/C26H30N6O3/c1-17-23-18(2)32(30-24(23)25(29-28-17)31(4)5)20-12-9-13-21(16-20)35-22(14-15-34-26(33)27-3)19-10-7-6-8-11-19/h6-13,16,22H,14-15H2,1-5H3,(H,27,33)
InChIKeyFQDCYTIHAMPQNY-UHFFFAOYSA-N
XLogP4.36
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate
CID 139486975
2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
CID 160987798
2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
CID 134564116
N,N,3,4-tetramethyl-2-[2-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrazolo[3,4-d]pyridazin-7-amine
CID 134576941
[3-[3-(2-hydroxyethyl)phenoxy]-3-phenylpropyl] N-methylcarbamate
CID 138560407
[3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate
CID 166721233
3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile
CID 134576921
N-(2-methoxyethyl)-N,3,4-trimethyl-2-[2-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrazolo[3,4-d]pyridazin-7-amine
CID 134576985
[3-[3-[benzoyl(methyl)amino]phenoxy]-3-phenylpropyl] carbamate
CID 175446045
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-phenylpropyl)acetamide
CID 20920643
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 20920660
3-[2-(3,4-dimethyl-7-propan-2-ylpyrazolo[3,4-d]pyridazin-2-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine
CID 134576900

Frequently Asked Questions

What is the IUPAC name of [3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate?
The IUPAC name of [3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate (CID 134564228) is [3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate.
What is the SMILES notation for [3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate?
The canonical SMILES for [3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate is CNC(=O)OCCC(Oc1cccc(-n2nc3c(N(C)C)nnc(C)c3c2C)c1)c1ccccc1.
What is the InChIKey of [3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate?
The InChIKey is FQDCYTIHAMPQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-17-23-18(2)32(30-24(23)25(29-28-17)31(4)5)20-12-9-13-21(16-20)35-22(14-15-34-26(33)27-3)19-10-7-6-8-11-19/h6-13,16,22H,14-15H2,1-5H3,(H,27,33).
What are the key properties of [3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate?
[3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate has a molecular weight of 474.57 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate is sourced from PubChem (CID 134564228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).