ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate;3-methoxyoxane

C30H34N6O4 — CID 154661644

IUPACethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate;3-methoxyoxane
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nn12.COC1CCCOC1
InChIInChI=1S/C24H22N6O2.C6H12O2/c1-3-32-24(31)21-14-27-23-20(29(2)15-16-8-5-4-6-9-16)12-19(28-30(21)23)18-13-26-22-17(18)10-7-11-25-22;1-7-6-3-2-4-8-5-6/h4-14H,3,15H2,1-2H3,(H,25,26);6H,2-5H2,1H3
InChIKeyYHSFMTNGICZJGT-UHFFFAOYSA-N
MW542.64 g/mol
LogP4.90
Rot. Bonds7

About ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate;3-methoxyoxane

ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate;3-methoxyoxane (PubChem CID 154661644) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate;3-methoxyoxane.

Molecular Properties

Compound Nameethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate;3-methoxyoxane
PubChem CID154661644
Molecular FormulaC30H34N6O4
Molecular Weight542.64 g/mol
Exact Mass542.26
IUPAC Nameethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate;3-methoxyoxane
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nn12.COC1CCCOC1
InChIInChI=1S/C24H22N6O2.C6H12O2/c1-3-32-24(31)21-14-27-23-20(29(2)15-16-8-5-4-6-9-16)12-19(28-30(21)23)18-13-26-22-17(18)10-7-11-25-22;1-7-6-3-2-4-8-5-6/h4-14H,3,15H2,1-2H3,(H,25,26);6H,2-5H2,1H3
InChIKeyYHSFMTNGICZJGT-UHFFFAOYSA-N
XLogP4.90
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate;3-methoxyoxane?
The IUPAC name of ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate;3-methoxyoxane (CID 154661644) is ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate;3-methoxyoxane.
What is the SMILES notation for ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate;3-methoxyoxane?
The canonical SMILES for ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate;3-methoxyoxane is CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nn12.COC1CCCOC1.
What is the InChIKey of ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate;3-methoxyoxane?
The InChIKey is YHSFMTNGICZJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2.C6H12O2/c1-3-32-24(31)21-14-27-23-20(29(2)15-16-8-5-4-6-9-16)12-19(28-30(21)23)18-13-26-22-17(18)10-7-11-25-22;1-7-6-3-2-4-8-5-6/h4-14H,3,15H2,1-2H3,(H,25,26);6H,2-5H2,1H3.
What are the key properties of ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate;3-methoxyoxane?
ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate;3-methoxyoxane has a molecular weight of 542.64 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate;3-methoxyoxane is sourced from PubChem (CID 154661644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).