ethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate

C45H50N6O9 — CID 123526165

IUPACethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCOC(=O)c1c(C)c(C(C)(Oc2cnn3c(C(C)(O)C4CCN(C(=O)OCc5ccccc5)CC4)c(C)c(C(=O)OCC)c3c2)c2ccn(C)c(=O)c2)n2ncccc12
InChIInChI=1S/C45H50N6O9/c1-8-57-41(53)37-29(4)40(50-34(37)16-13-20-46-50)45(6,32-17-21-48(7)36(52)24-32)60-33-25-35-38(42(54)58-9-2)28(3)39(51(35)47-26-33)44(5,56)31-18-22-49(23-19-31)43(55)59-27-30-14-11-10-12-15-30/h10-17,20-21,24-26,31,56H,8-9,18-19,22-23,27H2,1-7H3
InChIKeyWKEONOBVGKPTGB-UHFFFAOYSA-N
MW818.93 g/mol
LogP6.25
Rot. Bonds12

About ethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate

ethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate (PubChem CID 123526165) has the molecular formula C45H50N6O9 and a molecular weight of 818.93 g/mol. Its IUPAC name is ethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate
PubChem CID123526165
Molecular FormulaC45H50N6O9
Molecular Weight818.93 g/mol
Exact Mass818.36
IUPAC Nameethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCOC(=O)c1c(C)c(C(C)(Oc2cnn3c(C(C)(O)C4CCN(C(=O)OCc5ccccc5)CC4)c(C)c(C(=O)OCC)c3c2)c2ccn(C)c(=O)c2)n2ncccc12
InChIInChI=1S/C45H50N6O9/c1-8-57-41(53)37-29(4)40(50-34(37)16-13-20-46-50)45(6,32-17-21-48(7)36(52)24-32)60-33-25-35-38(42(54)58-9-2)28(3)39(51(35)47-26-33)44(5,56)31-18-22-49(23-19-31)43(55)59-27-30-14-11-10-12-15-30/h10-17,20-21,24-26,31,56H,8-9,18-19,22-23,27H2,1-7H3
InChIKeyWKEONOBVGKPTGB-UHFFFAOYSA-N
XLogP6.25
TPSA168.20 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.93
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate with MolForge

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Related Compounds

ethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate
CID 90461589
benzyl 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
CID 10549065
ethyl 4-tritylpiperidine-1-carboxylate
CID 22911669
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate;methane;4-methoxy-6-methyl-3-[3-[6-methyl-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazin-5-yl]-3-oxopropyl]-1H-pyridin-2-one
CID 159127655
benzyl 4-(2-amino-1-ethoxy-1,3-dioxobutan-2-yl)piperidine-1-carboxylate
CID 57325282
benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 45104642
benzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate
CID 159127657
benzyl 4-fluoro-5-oxoazocane-1-carboxylate
CID 122547365
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate
CID 14649429
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate?
The IUPAC name of ethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate (CID 123526165) is ethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate.
What is the SMILES notation for ethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate?
The canonical SMILES for ethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate is CCOC(=O)c1c(C)c(C(C)(Oc2cnn3c(C(C)(O)C4CCN(C(=O)OCc5ccccc5)CC4)c(C)c(C(=O)OCC)c3c2)c2ccn(C)c(=O)c2)n2ncccc12.
What is the InChIKey of ethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate?
The InChIKey is WKEONOBVGKPTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N6O9/c1-8-57-41(53)37-29(4)40(50-34(37)16-13-20-46-50)45(6,32-17-21-48(7)36(52)24-32)60-33-25-35-38(42(54)58-9-2)28(3)39(51(35)47-26-33)44(5,56)31-18-22-49(23-19-31)43(55)59-27-30-14-11-10-12-15-30/h10-17,20-21,24-26,31,56H,8-9,18-19,22-23,27H2,1-7H3.
What are the key properties of ethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate?
ethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate has a molecular weight of 818.93 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate is sourced from PubChem (CID 123526165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).