[3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate

C28H34N6O4 — CID 139486975

IUPAC[3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate
SMILESCCOc1ccc(-n2nc3c(N(C)C)nnc(C)c3c2C)c(OC(CCOC(=O)NC)c2ccccc2)c1
InChIInChI=1S/C28H34N6O4/c1-7-36-21-13-14-22(34-19(3)25-18(2)30-31-27(33(5)6)26(25)32-34)24(17-21)38-23(15-16-37-28(35)29-4)20-11-9-8-10-12-20/h8-14,17,23H,7,15-16H2,1-6H3,(H,29,35)
InChIKeyNEEDHWGXQAJXPV-UHFFFAOYSA-N
MW518.62 g/mol
LogP4.76
Rot. Bonds10

About [3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate

[3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate (PubChem CID 139486975) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is [3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate
PubChem CID139486975
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC Name[3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate
SMILESCCOc1ccc(-n2nc3c(N(C)C)nnc(C)c3c2C)c(OC(CCOC(=O)NC)c2ccccc2)c1
InChIInChI=1S/C28H34N6O4/c1-7-36-21-13-14-22(34-19(3)25-18(2)30-31-27(33(5)6)26(25)32-34)24(17-21)38-23(15-16-37-28(35)29-4)20-11-9-8-10-12-20/h8-14,17,23H,7,15-16H2,1-6H3,(H,29,35)
InChIKeyNEEDHWGXQAJXPV-UHFFFAOYSA-N
XLogP4.76
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate
CID 134564228
N,N,3,4-tetramethyl-2-[2-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrazolo[3,4-d]pyridazin-7-amine
CID 134576941
N-(2-methoxyethyl)-N,3,4-trimethyl-2-[2-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrazolo[3,4-d]pyridazin-7-amine
CID 134576985
3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile
CID 134576921
2-[[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]methyl]phenol
CID 147630630
3-[2-(3,4-dimethyl-7-propan-2-ylpyrazolo[3,4-d]pyridazin-2-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine
CID 134576900
2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine
CID 137353043
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
[3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate
CID 166721233
2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde
CID 139486933
3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]azetidine-1-carboxylic acid
CID 134564114

Frequently Asked Questions

What is the IUPAC name of [3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate?
The IUPAC name of [3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate (CID 139486975) is [3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate.
What is the SMILES notation for [3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate?
The canonical SMILES for [3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate is CCOc1ccc(-n2nc3c(N(C)C)nnc(C)c3c2C)c(OC(CCOC(=O)NC)c2ccccc2)c1.
What is the InChIKey of [3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate?
The InChIKey is NEEDHWGXQAJXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-7-36-21-13-14-22(34-19(3)25-18(2)30-31-27(33(5)6)26(25)32-34)24(17-21)38-23(15-16-37-28(35)29-4)20-11-9-8-10-12-20/h8-14,17,23H,7,15-16H2,1-6H3,(H,29,35).
What are the key properties of [3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate?
[3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate has a molecular weight of 518.62 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate is sourced from PubChem (CID 139486975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).