diethyl 2-morpholin-4-yl-7-pentyl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate

C28H35N3O5 — CID 52943202

IUPACdiethyl 2-morpholin-4-yl-7-pentyl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCCCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIInChI=1S/C28H35N3O5/c1-4-7-9-14-22-24(27(32)35-5-2)25(28(33)36-6-3)26-21(20-12-10-8-11-13-20)19-23(29-31(22)26)30-15-17-34-18-16-30/h8,10-13,19H,4-7,9,14-18H2,1-3H3
InChIKeyLAAVMNDRWKHIJC-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.92
Rot. Bonds10

About diethyl 2-morpholin-4-yl-7-pentyl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate

diethyl 2-morpholin-4-yl-7-pentyl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (PubChem CID 52943202) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is diethyl 2-morpholin-4-yl-7-pentyl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-morpholin-4-yl-7-pentyl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
PubChem CID52943202
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Namediethyl 2-morpholin-4-yl-7-pentyl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCCCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIInChI=1S/C28H35N3O5/c1-4-7-9-14-22-24(27(32)35-5-2)25(28(33)36-6-3)26-21(20-12-10-8-11-13-20)19-23(29-31(22)26)30-15-17-34-18-16-30/h8,10-13,19H,4-7,9,14-18H2,1-3H3
InChIKeyLAAVMNDRWKHIJC-UHFFFAOYSA-N
XLogP4.92
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-morpholin-4-yl-7-pentyl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The IUPAC name of diethyl 2-morpholin-4-yl-7-pentyl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (CID 52943202) is diethyl 2-morpholin-4-yl-7-pentyl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 2-morpholin-4-yl-7-pentyl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The canonical SMILES for diethyl 2-morpholin-4-yl-7-pentyl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is CCCCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12.
What is the InChIKey of diethyl 2-morpholin-4-yl-7-pentyl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The InChIKey is LAAVMNDRWKHIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-4-7-9-14-22-24(27(32)35-5-2)25(28(33)36-6-3)26-21(20-12-10-8-11-13-20)19-23(29-31(22)26)30-15-17-34-18-16-30/h8,10-13,19H,4-7,9,14-18H2,1-3H3.
What are the key properties of diethyl 2-morpholin-4-yl-7-pentyl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
diethyl 2-morpholin-4-yl-7-pentyl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate has a molecular weight of 493.60 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-morpholin-4-yl-7-pentyl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is sourced from PubChem (CID 52943202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).