3-oxo-1'-[1-[4-[(sulfinoamino)methyl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]

C21H21N3O5S — CID 118205758

IUPAC3-oxo-1'-[1-[4-[(sulfinoamino)methyl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]
SMILESO=C1OC2(CCN(C(=O)C3(c4ccc(CNS(=O)O)cc4)CC3)C2)c2ccncc21
InChIInChI=1S/C21H21N3O5S/c25-18-16-12-22-9-5-17(16)21(29-18)8-10-24(13-21)19(26)20(6-7-20)15-3-1-14(2-4-15)11-23-30(27)28/h1-5,9,12,23H,6-8,10-11,13H2,(H,27,28)
InChIKeyXEULSLLUXSMHMO-UHFFFAOYSA-N
MW427.48 g/mol
LogP1.64
Rot. Bonds5

About 3-oxo-1'-[1-[4-[(sulfinoamino)methyl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]

3-oxo-1'-[1-[4-[(sulfinoamino)methyl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine] (PubChem CID 118205758) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-oxo-1'-[1-[4-[(sulfinoamino)methyl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine].

Molecular Properties

Compound Name3-oxo-1'-[1-[4-[(sulfinoamino)methyl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]
PubChem CID118205758
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name3-oxo-1'-[1-[4-[(sulfinoamino)methyl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]
SMILESO=C1OC2(CCN(C(=O)C3(c4ccc(CNS(=O)O)cc4)CC3)C2)c2ccncc21
InChIInChI=1S/C21H21N3O5S/c25-18-16-12-22-9-5-17(16)21(29-18)8-10-24(13-21)19(26)20(6-7-20)15-3-1-14(2-4-15)11-23-30(27)28/h1-5,9,12,23H,6-8,10-11,13H2,(H,27,28)
InChIKeyXEULSLLUXSMHMO-UHFFFAOYSA-N
XLogP1.64
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1'-[1-(4-cyclobutylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66991988
1'-[1-[4-(2-methoxyethoxy)phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662614
1'-[1-[4-(4-propanoylpiperazin-1-yl)phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662626
1'-[1-[4-(2-methylimidazol-1-yl)phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662221
1'-[1-[4-(3-aminopyrazol-1-yl)phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662258
1'-[1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66661765
1'-[1-[4-(3-methyl-2-oxobenzimidazol-1-yl)phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66661670
1'-[1-[4-(oxan-4-yloxy)phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66661812
propan-2-yl 4-[4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]piperidine-1-carboxylate
CID 66991541
1'-[1-[4-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662458
1'-[1-[4-(benzimidazol-1-yl)phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662286
1'-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662093

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1'-[1-[4-[(sulfinoamino)methyl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]?
The IUPAC name of 3-oxo-1'-[1-[4-[(sulfinoamino)methyl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine] (CID 118205758) is 3-oxo-1'-[1-[4-[(sulfinoamino)methyl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine].
What is the SMILES notation for 3-oxo-1'-[1-[4-[(sulfinoamino)methyl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]?
The canonical SMILES for 3-oxo-1'-[1-[4-[(sulfinoamino)methyl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine] is O=C1OC2(CCN(C(=O)C3(c4ccc(CNS(=O)O)cc4)CC3)C2)c2ccncc21.
What is the InChIKey of 3-oxo-1'-[1-[4-[(sulfinoamino)methyl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]?
The InChIKey is XEULSLLUXSMHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c25-18-16-12-22-9-5-17(16)21(29-18)8-10-24(13-21)19(26)20(6-7-20)15-3-1-14(2-4-15)11-23-30(27)28/h1-5,9,12,23H,6-8,10-11,13H2,(H,27,28).
What are the key properties of 3-oxo-1'-[1-[4-[(sulfinoamino)methyl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]?
3-oxo-1'-[1-[4-[(sulfinoamino)methyl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine] has a molecular weight of 427.48 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1'-[1-[4-[(sulfinoamino)methyl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine] is sourced from PubChem (CID 118205758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).