methyl 3-phenyl-2-[(6-spiro[indene-1,4'-piperidine]-1'-ylpyridazine-3-carbonyl)amino]propanoate

C28H28N4O3 — CID 68557262

IUPACmethyl 3-phenyl-2-[(6-spiro[indene-1,4'-piperidine]-1'-ylpyridazine-3-carbonyl)amino]propanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(N2CCC3(C=Cc4ccccc43)CC2)nn1
InChIInChI=1S/C28H28N4O3/c1-35-27(34)24(19-20-7-3-2-4-8-20)29-26(33)23-11-12-25(31-30-23)32-17-15-28(16-18-32)14-13-21-9-5-6-10-22(21)28/h2-14,24H,15-19H2,1H3,(H,29,33)
InChIKeyFMKNJONSLCTYFM-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.56
Rot. Bonds6

About methyl 3-phenyl-2-[(6-spiro[indene-1,4'-piperidine]-1'-ylpyridazine-3-carbonyl)amino]propanoate

methyl 3-phenyl-2-[(6-spiro[indene-1,4'-piperidine]-1'-ylpyridazine-3-carbonyl)amino]propanoate (PubChem CID 68557262) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is methyl 3-phenyl-2-[(6-spiro[indene-1,4'-piperidine]-1'-ylpyridazine-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-phenyl-2-[(6-spiro[indene-1,4'-piperidine]-1'-ylpyridazine-3-carbonyl)amino]propanoate
PubChem CID68557262
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Namemethyl 3-phenyl-2-[(6-spiro[indene-1,4'-piperidine]-1'-ylpyridazine-3-carbonyl)amino]propanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(N2CCC3(C=Cc4ccccc43)CC2)nn1
InChIInChI=1S/C28H28N4O3/c1-35-27(34)24(19-20-7-3-2-4-8-20)29-26(33)23-11-12-25(31-30-23)32-17-15-28(16-18-32)14-13-21-9-5-6-10-22(21)28/h2-14,24H,15-19H2,1H3,(H,29,33)
InChIKeyFMKNJONSLCTYFM-UHFFFAOYSA-N
XLogP3.56
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-2-[(6-spiro[indene-1,4'-piperidine]-1'-ylpyridazine-3-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-phenyl-2-[(6-spiro[indene-1,4'-piperidine]-1'-ylpyridazine-3-carbonyl)amino]propanoate (CID 68557262) is methyl 3-phenyl-2-[(6-spiro[indene-1,4'-piperidine]-1'-ylpyridazine-3-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-phenyl-2-[(6-spiro[indene-1,4'-piperidine]-1'-ylpyridazine-3-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-phenyl-2-[(6-spiro[indene-1,4'-piperidine]-1'-ylpyridazine-3-carbonyl)amino]propanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(N2CCC3(C=Cc4ccccc43)CC2)nn1.
What is the InChIKey of methyl 3-phenyl-2-[(6-spiro[indene-1,4'-piperidine]-1'-ylpyridazine-3-carbonyl)amino]propanoate?
The InChIKey is FMKNJONSLCTYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-35-27(34)24(19-20-7-3-2-4-8-20)29-26(33)23-11-12-25(31-30-23)32-17-15-28(16-18-32)14-13-21-9-5-6-10-22(21)28/h2-14,24H,15-19H2,1H3,(H,29,33).
What are the key properties of methyl 3-phenyl-2-[(6-spiro[indene-1,4'-piperidine]-1'-ylpyridazine-3-carbonyl)amino]propanoate?
methyl 3-phenyl-2-[(6-spiro[indene-1,4'-piperidine]-1'-ylpyridazine-3-carbonyl)amino]propanoate has a molecular weight of 468.56 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2-[(6-spiro[indene-1,4'-piperidine]-1'-ylpyridazine-3-carbonyl)amino]propanoate is sourced from PubChem (CID 68557262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).