ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate

C29H30N6O4 — CID 154605291

IUPACethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn(C4CCOC[C@H]4O)c4ncccc34)nn12
InChIInChI=1S/C29H30N6O4/c1-3-39-29(37)25-15-31-28-24(33(2)16-19-8-5-4-6-9-19)14-22(32-35(25)28)21-17-34(23-11-13-38-18-26(23)36)27-20(21)10-7-12-30-27/h4-10,12,14-15,17,23,26,36H,3,11,13,16,18H2,1-2H3/t23?,26-/m1/s1
InChIKeyFMDSRZRGFMRVOA-ANWICMFUSA-N
MW526.60 g/mol
LogP3.88
Rot. Bonds7

About ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate

ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 154605291) 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-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID154605291
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Nameethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn(C4CCOC[C@H]4O)c4ncccc34)nn12
InChIInChI=1S/C29H30N6O4/c1-3-39-29(37)25-15-31-28-24(33(2)16-19-8-5-4-6-9-19)14-22(32-35(25)28)21-17-34(23-11-13-38-18-26(23)36)27-20(21)10-7-12-30-27/h4-10,12,14-15,17,23,26,36H,3,11,13,16,18H2,1-2H3/t23?,26-/m1/s1
InChIKeyFMDSRZRGFMRVOA-ANWICMFUSA-N
XLogP3.88
TPSA107.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]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-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate (CID 154605291) is ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]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-[(3S)-3-hydroxyoxan-4-yl]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-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn(C4CCOC[C@H]4O)c4ncccc34)nn12.
What is the InChIKey of ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is FMDSRZRGFMRVOA-ANWICMFUSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-3-39-29(37)25-15-31-28-24(33(2)16-19-8-5-4-6-9-19)14-22(32-35(25)28)21-17-34(23-11-13-38-18-26(23)36)27-20(21)10-7-12-30-27/h4-10,12,14-15,17,23,26,36H,3,11,13,16,18H2,1-2H3/t23?,26-/m1/s1.
What are the key properties of ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]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 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 154605291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).