ethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate

C27H33N3O4 — CID 90461589

IUPACethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCOC(=O)c1c(C)c(C(C)C2CCN(C(=O)OCc3ccccc3)CC2)n2nc(C)ccc12
InChIInChI=1S/C27H33N3O4/c1-5-33-26(31)24-20(4)25(30-23(24)12-11-18(2)28-30)19(3)22-13-15-29(16-14-22)27(32)34-17-21-9-7-6-8-10-21/h6-12,19,22H,5,13-17H2,1-4H3
InChIKeyZUMUUSLCNNQTFM-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.28
Rot. Bonds6

About ethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate

ethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate (PubChem CID 90461589) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate
PubChem CID90461589
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Nameethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCOC(=O)c1c(C)c(C(C)C2CCN(C(=O)OCc3ccccc3)CC2)n2nc(C)ccc12
InChIInChI=1S/C27H33N3O4/c1-5-33-26(31)24-20(4)25(30-23(24)12-11-18(2)28-30)19(3)22-13-15-29(16-14-22)27(32)34-17-21-9-7-6-8-10-21/h6-12,19,22H,5,13-17H2,1-4H3
InChIKeyZUMUUSLCNNQTFM-UHFFFAOYSA-N
XLogP5.28
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate with MolForge

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Related Compounds

benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
CID 126554184
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-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 4-(1-ethoxy-1,4-dioxopentan-2-yl)piperidine-1-carboxylate
CID 67438602
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 4-(5-hydroxy-3-methylpentan-2-yl)piperidine-1-carboxylate
CID 70855943
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate
CID 70998065
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-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
The IUPAC name of ethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate (CID 90461589) is ethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate.
What is the SMILES notation for ethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
The canonical SMILES for ethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate is CCOC(=O)c1c(C)c(C(C)C2CCN(C(=O)OCc3ccccc3)CC2)n2nc(C)ccc12.
What is the InChIKey of ethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
The InChIKey is ZUMUUSLCNNQTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-5-33-26(31)24-20(4)25(30-23(24)12-11-18(2)28-30)19(3)22-13-15-29(16-14-22)27(32)34-17-21-9-7-6-8-10-21/h6-12,19,22H,5,13-17H2,1-4H3.
What are the key properties of ethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
ethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate is sourced from PubChem (CID 90461589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).