(3S,3'R)-N-tert-butyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide

C26H33N3O3 — CID 95797232

IUPAC(3S,3'R)-N-tert-butyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
SMILESCOc1ccc(CN2C[C@@H](C(=O)NC(C)(C)C)[C@@]3(Cc4ccccc4C(=O)N3)C2)cc1C
InChIInChI=1S/C26H33N3O3/c1-17-12-18(10-11-22(17)32-5)14-29-15-21(24(31)27-25(2,3)4)26(16-29)13-19-8-6-7-9-20(19)23(30)28-26/h6-12,21H,13-16H2,1-5H3,(H,27,31)(H,28,30)/t21-,26+/m0/s1
InChIKeyLFIXTNBBHMHCIL-HFZDXXHNSA-N
MW435.57 g/mol
LogP3.08
Rot. Bonds4

About (3S,3'R)-N-tert-butyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide

(3S,3'R)-N-tert-butyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide (PubChem CID 95797232) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (3S,3'R)-N-tert-butyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide.

Molecular Properties

Compound Name(3S,3'R)-N-tert-butyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
PubChem CID95797232
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name(3S,3'R)-N-tert-butyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
SMILESCOc1ccc(CN2C[C@@H](C(=O)NC(C)(C)C)[C@@]3(Cc4ccccc4C(=O)N3)C2)cc1C
InChIInChI=1S/C26H33N3O3/c1-17-12-18(10-11-22(17)32-5)14-29-15-21(24(31)27-25(2,3)4)26(16-29)13-19-8-6-7-9-20(19)23(30)28-26/h6-12,21H,13-16H2,1-5H3,(H,27,31)(H,28,30)/t21-,26+/m0/s1
InChIKeyLFIXTNBBHMHCIL-HFZDXXHNSA-N
XLogP3.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R)-N-tert-butyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide?
The IUPAC name of (3S,3'R)-N-tert-butyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide (CID 95797232) is (3S,3'R)-N-tert-butyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide.
What is the SMILES notation for (3S,3'R)-N-tert-butyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide?
The canonical SMILES for (3S,3'R)-N-tert-butyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide is COc1ccc(CN2C[C@@H](C(=O)NC(C)(C)C)[C@@]3(Cc4ccccc4C(=O)N3)C2)cc1C.
What is the InChIKey of (3S,3'R)-N-tert-butyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide?
The InChIKey is LFIXTNBBHMHCIL-HFZDXXHNSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-17-12-18(10-11-22(17)32-5)14-29-15-21(24(31)27-25(2,3)4)26(16-29)13-19-8-6-7-9-20(19)23(30)28-26/h6-12,21H,13-16H2,1-5H3,(H,27,31)(H,28,30)/t21-,26+/m0/s1.
What are the key properties of (3S,3'R)-N-tert-butyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide?
(3S,3'R)-N-tert-butyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R)-N-tert-butyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide is sourced from PubChem (CID 95797232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).