(3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide

C21H25N3O3 — CID 95797163

IUPAC(3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
SMILESCc1ccc(CN2C[C@@H](C(=O)N(C)C)[C@@]3(Cc4ccccc4C(=O)N3)C2)o1
InChIInChI=1S/C21H25N3O3/c1-14-8-9-16(27-14)11-24-12-18(20(26)23(2)3)21(13-24)10-15-6-4-5-7-17(15)19(25)22-21/h4-9,18H,10-13H2,1-3H3,(H,22,25)/t18-,21+/m0/s1
InChIKeyNISJSNPHVMZZQW-GHTZIAJQSA-N
MW367.45 g/mol
LogP1.83
Rot. Bonds3

About (3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide

(3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide (PubChem CID 95797163) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide.

Molecular Properties

Compound Name(3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
PubChem CID95797163
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
SMILESCc1ccc(CN2C[C@@H](C(=O)N(C)C)[C@@]3(Cc4ccccc4C(=O)N3)C2)o1
InChIInChI=1S/C21H25N3O3/c1-14-8-9-16(27-14)11-24-12-18(20(26)23(2)3)21(13-24)10-15-6-4-5-7-17(15)19(25)22-21/h4-9,18H,10-13H2,1-3H3,(H,22,25)/t18-,21+/m0/s1
InChIKeyNISJSNPHVMZZQW-GHTZIAJQSA-N
XLogP1.83
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide?
The IUPAC name of (3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide (CID 95797163) is (3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide.
What is the SMILES notation for (3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide?
The canonical SMILES for (3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide is Cc1ccc(CN2C[C@@H](C(=O)N(C)C)[C@@]3(Cc4ccccc4C(=O)N3)C2)o1.
What is the InChIKey of (3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide?
The InChIKey is NISJSNPHVMZZQW-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-8-9-16(27-14)11-24-12-18(20(26)23(2)3)21(13-24)10-15-6-4-5-7-17(15)19(25)22-21/h4-9,18H,10-13H2,1-3H3,(H,22,25)/t18-,21+/m0/s1.
What are the key properties of (3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide?
(3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide is sourced from PubChem (CID 95797163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).