(3S,3'R)-N-tert-butyl-1'-[(6-methyl-2-pyridinyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide

C24H30N4O2 — CID 95797222

IUPAC(3S,3'R)-N-tert-butyl-1'-[(6-methyl-2-pyridinyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
SMILESCc1cccc(CN2C[C@@H](C(=O)NC(C)(C)C)[C@@]3(Cc4ccccc4C(=O)N3)C2)n1
InChIInChI=1S/C24H30N4O2/c1-16-8-7-10-18(25-16)13-28-14-20(22(30)26-23(2,3)4)24(15-28)12-17-9-5-6-11-19(17)21(29)27-24/h5-11,20H,12-15H2,1-4H3,(H,26,30)(H,27,29)/t20-,24+/m0/s1
InChIKeyONJNUKYYNDFKFC-GBXCKJPGSA-N
MW406.53 g/mol
LogP2.46
Rot. Bonds3

About (3S,3'R)-N-tert-butyl-1'-[(6-methyl-2-pyridinyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide

(3S,3'R)-N-tert-butyl-1'-[(6-methyl-2-pyridinyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide (PubChem CID 95797222) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (3S,3'R)-N-tert-butyl-1'-[(6-methyl-2-pyridinyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide.

Molecular Properties

Compound Name(3S,3'R)-N-tert-butyl-1'-[(6-methyl-2-pyridinyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
PubChem CID95797222
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name(3S,3'R)-N-tert-butyl-1'-[(6-methyl-2-pyridinyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
SMILESCc1cccc(CN2C[C@@H](C(=O)NC(C)(C)C)[C@@]3(Cc4ccccc4C(=O)N3)C2)n1
InChIInChI=1S/C24H30N4O2/c1-16-8-7-10-18(25-16)13-28-14-20(22(30)26-23(2,3)4)24(15-28)12-17-9-5-6-11-19(17)21(29)27-24/h5-11,20H,12-15H2,1-4H3,(H,26,30)(H,27,29)/t20-,24+/m0/s1
InChIKeyONJNUKYYNDFKFC-GBXCKJPGSA-N
XLogP2.46
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.46
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'-[(6-methyl-2-pyridinyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide?
The IUPAC name of (3S,3'R)-N-tert-butyl-1'-[(6-methyl-2-pyridinyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide (CID 95797222) is (3S,3'R)-N-tert-butyl-1'-[(6-methyl-2-pyridinyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide.
What is the SMILES notation for (3S,3'R)-N-tert-butyl-1'-[(6-methyl-2-pyridinyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide?
The canonical SMILES for (3S,3'R)-N-tert-butyl-1'-[(6-methyl-2-pyridinyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide is Cc1cccc(CN2C[C@@H](C(=O)NC(C)(C)C)[C@@]3(Cc4ccccc4C(=O)N3)C2)n1.
What is the InChIKey of (3S,3'R)-N-tert-butyl-1'-[(6-methyl-2-pyridinyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide?
The InChIKey is ONJNUKYYNDFKFC-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-16-8-7-10-18(25-16)13-28-14-20(22(30)26-23(2,3)4)24(15-28)12-17-9-5-6-11-19(17)21(29)27-24/h5-11,20H,12-15H2,1-4H3,(H,26,30)(H,27,29)/t20-,24+/m0/s1.
What are the key properties of (3S,3'R)-N-tert-butyl-1'-[(6-methyl-2-pyridinyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide?
(3S,3'R)-N-tert-butyl-1'-[(6-methyl-2-pyridinyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 2.46, 3 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'-[(6-methyl-2-pyridinyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide is sourced from PubChem (CID 95797222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).