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

C29H30N6O4 — CID 154605288

IUPACethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn(C(=O)OC(C)(C)C)c4ncccc34)nn12
InChIInChI=1S/C29H30N6O4/c1-6-38-27(36)24-16-31-26-23(33(5)17-19-11-8-7-9-12-19)15-22(32-35(24)26)21-18-34(28(37)39-29(2,3)4)25-20(21)13-10-14-30-25/h7-16,18H,6,17H2,1-5H3
InChIKeyTVPBYUQIJVOZMW-UHFFFAOYSA-N
MW526.60 g/mol
LogP5.34
Rot. Bonds6

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

ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 154605288) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID154605288
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Nameethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn(C(=O)OC(C)(C)C)c4ncccc34)nn12
InChIInChI=1S/C29H30N6O4/c1-6-38-27(36)24-16-31-26-23(33(5)17-19-11-8-7-9-12-19)15-22(32-35(24)26)21-18-34(28(37)39-29(2,3)4)25-20(21)13-10-14-30-25/h7-16,18H,6,17H2,1-5H3
InChIKeyTVPBYUQIJVOZMW-UHFFFAOYSA-N
XLogP5.34
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate (CID 154605288) is ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn(C(=O)OC(C)(C)C)c4ncccc34)nn12.
What is the InChIKey of ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is TVPBYUQIJVOZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-6-38-27(36)24-16-31-26-23(33(5)17-19-11-8-7-9-12-19)15-22(32-35(24)26)21-18-34(28(37)39-29(2,3)4)25-20(21)13-10-14-30-25/h7-16,18H,6,17H2,1-5H3.
What are the key properties of ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 526.60 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[benzyl(methyl)amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 154605288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).