6-chloro-1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one

C21H19ClN2O3 — CID 87094834

IUPAC6-chloro-1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
SMILESCc1ccc(C2(C(=O)N3CCC4(C3)OC(=O)c3cnc(Cl)cc34)CC2)cc1
InChIInChI=1S/C21H19ClN2O3/c1-13-2-4-14(5-3-13)20(6-7-20)19(26)24-9-8-21(12-24)16-10-17(22)23-11-15(16)18(25)27-21/h2-5,10-11H,6-9,12H2,1H3
InChIKeyWLINRARKYCOBRP-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.37
Rot. Bonds2

About 6-chloro-1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one

6-chloro-1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one (PubChem CID 87094834) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 6-chloro-1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Name6-chloro-1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
PubChem CID87094834
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name6-chloro-1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
SMILESCc1ccc(C2(C(=O)N3CCC4(C3)OC(=O)c3cnc(Cl)cc34)CC2)cc1
InChIInChI=1S/C21H19ClN2O3/c1-13-2-4-14(5-3-13)20(6-7-20)19(26)24-9-8-21(12-24)16-10-17(22)23-11-15(16)18(25)27-21/h2-5,10-11H,6-9,12H2,1H3
InChIKeyWLINRARKYCOBRP-UHFFFAOYSA-N
XLogP3.37
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one?
The IUPAC name of 6-chloro-1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one (CID 87094834) is 6-chloro-1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one.
What is the SMILES notation for 6-chloro-1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one?
The canonical SMILES for 6-chloro-1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one is Cc1ccc(C2(C(=O)N3CCC4(C3)OC(=O)c3cnc(Cl)cc34)CC2)cc1.
What is the InChIKey of 6-chloro-1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one?
The InChIKey is WLINRARKYCOBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-13-2-4-14(5-3-13)20(6-7-20)19(26)24-9-8-21(12-24)16-10-17(22)23-11-15(16)18(25)27-21/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 6-chloro-1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one?
6-chloro-1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one has a molecular weight of 382.85 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-[1-(4-methylphenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one is sourced from PubChem (CID 87094834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).