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

C28H28N6O4 — CID 154605329

IUPACethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4COC[C@H]4O)c4ncccc34)nn12
InChIInChI=1S/C28H28N6O4/c1-3-38-28(36)23-13-30-27-22(32(2)14-18-8-5-4-6-9-18)12-21(31-34(23)27)20-15-33(24-16-37-17-25(24)35)26-19(20)10-7-11-29-26/h4-13,15,24-25,35H,3,14,16-17H2,1-2H3/t24-,25-/m1/s1
InChIKeyQFJOAHCZQYEASL-JWQCQUIFSA-N
MW512.57 g/mol
LogP3.49
Rot. Bonds7

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

ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 154605329) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-4-hydroxyoxolan-3-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-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID154605329
Molecular FormulaC28H28N6O4
Molecular Weight512.57 g/mol
Exact Mass512.22
IUPAC Nameethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4COC[C@H]4O)c4ncccc34)nn12
InChIInChI=1S/C28H28N6O4/c1-3-38-28(36)23-13-30-27-22(32(2)14-18-8-5-4-6-9-18)12-21(31-34(23)27)20-15-33(24-16-37-17-25(24)35)26-19(20)10-7-11-29-26/h4-13,15,24-25,35H,3,14,16-17H2,1-2H3/t24-,25-/m1/s1
InChIKeyQFJOAHCZQYEASL-JWQCQUIFSA-N
XLogP3.49
TPSA107.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]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-[(3R,4S)-4-hydroxyoxolan-3-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-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate (CID 154605329) is ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-4-hydroxyoxolan-3-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-[(3R,4S)-4-hydroxyoxolan-3-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-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4COC[C@H]4O)c4ncccc34)nn12.
What is the InChIKey of ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is QFJOAHCZQYEASL-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-3-38-28(36)23-13-30-27-22(32(2)14-18-8-5-4-6-9-18)12-21(31-34(23)27)20-15-33(24-16-37-17-25(24)35)26-19(20)10-7-11-29-26/h4-13,15,24-25,35H,3,14,16-17H2,1-2H3/t24-,25-/m1/s1.
What are the key properties of ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 512.57 g/mol, XLogP of 3.49, 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-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 154605329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).