benzyl 3-[[3-acetyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate

C32H36N6O5 — CID 123879101

IUPACbenzyl 3-[[3-acetyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
SMILESCCC1CN(C(=O)OCc2ccccc2)CC1Nc1c(C(C)=O)cnn2cc(-c3ccc(CNC(=O)COC)nc3)cc12
InChIInChI=1S/C32H36N6O5/c1-4-23-16-37(32(41)43-19-22-8-6-5-7-9-22)18-28(23)36-31-27(21(2)39)15-35-38-17-25(12-29(31)38)24-10-11-26(33-13-24)14-34-30(40)20-42-3/h5-13,15,17,23,28,36H,4,14,16,18-20H2,1-3H3,(H,34,40)
InChIKeyWSJAREUCXJQJMF-UHFFFAOYSA-N
MW584.68 g/mol
LogP4.32
Rot. Bonds11

About benzyl 3-[[3-acetyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate

benzyl 3-[[3-acetyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate (PubChem CID 123879101) has the molecular formula C32H36N6O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is benzyl 3-[[3-acetyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[3-acetyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
PubChem CID123879101
Molecular FormulaC32H36N6O5
Molecular Weight584.68 g/mol
Exact Mass584.27
IUPAC Namebenzyl 3-[[3-acetyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
SMILESCCC1CN(C(=O)OCc2ccccc2)CC1Nc1c(C(C)=O)cnn2cc(-c3ccc(CNC(=O)COC)nc3)cc12
InChIInChI=1S/C32H36N6O5/c1-4-23-16-37(32(41)43-19-22-8-6-5-7-9-22)18-28(23)36-31-27(21(2)39)15-35-38-17-25(12-29(31)38)24-10-11-26(33-13-24)14-34-30(40)20-42-3/h5-13,15,17,23,28,36H,4,14,16,18-20H2,1-3H3,(H,34,40)
InChIKeyWSJAREUCXJQJMF-UHFFFAOYSA-N
XLogP4.32
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.68
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl 3-[[3-acetyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
CID 15958783
[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(1-methylpyrazol-4-yl)indole-3-carboxylate
CID 89927732
N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1-methylpyrazol-4-yl)indole-3-carboxamide
CID 89927890
(R)-(4-benzyl-8-oxo-2-phenethyl-2,4,5,6,7,8-hexahydropyrazolo[4,3-e][1,4]diazepin-6-yl)methyl 1-methyl-1H-indole-3-carboxylate
CID 44180167
(R)-(4-(4-methylbenzyl)-8-oxo-2-phenethyl-2,4,5,6,7,8-hexahydropyrazolo[4,3-e][1,4]diazepin-6-yl)methyl 1-methyl-1H-indole-3-carboxylate
CID 45486086
4-(((3R,4R)-3-ethyl-1-((S)-2-hydroxybutanoyl)piperidin-4-yl)amino)-6-(1-methyl-1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68291272
4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68350428
1-[1-(difluoromethyl)pyrazol-4-yl]-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide
CID 89927752
1-(1-methylpyrazol-4-yl)-N-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide
CID 89927790
[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-[1-(2-fluoroethyl)pyrazol-4-yl]indole-3-carboxylate
CID 89927913
US10125145, Cpd. No. 18
CID 89927915
[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(1-methylpyrazol-4-yl)indole-3-carboxylate
CID 89927947

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-acetyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[[3-acetyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate (CID 123879101) is benzyl 3-[[3-acetyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[3-acetyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[3-acetyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate is CCC1CN(C(=O)OCc2ccccc2)CC1Nc1c(C(C)=O)cnn2cc(-c3ccc(CNC(=O)COC)nc3)cc12.
What is the InChIKey of benzyl 3-[[3-acetyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
The InChIKey is WSJAREUCXJQJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O5/c1-4-23-16-37(32(41)43-19-22-8-6-5-7-9-22)18-28(23)36-31-27(21(2)39)15-35-38-17-25(12-29(31)38)24-10-11-26(33-13-24)14-34-30(40)20-42-3/h5-13,15,17,23,28,36H,4,14,16,18-20H2,1-3H3,(H,34,40).
What are the key properties of benzyl 3-[[3-acetyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
benzyl 3-[[3-acetyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate has a molecular weight of 584.68 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3-acetyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123879101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).