N-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide

C23H28N4O3 — CID 168758765

IUPACN-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)C(C)(C)C(=O)NC1CCCCC1)C(=O)Nc1ccccc12
InChIInChI=1S/C23H28N4O3/c1-22(2,19(28)25-15-9-5-4-6-10-15)21(30)27-14-23(13-18(27)24-3)16-11-7-8-12-17(16)26-20(23)29/h7-8,11-12,15,18H,4-6,9-10,13-14H2,1-2H3,(H,25,28)(H,26,29)/t18-,23-/m0/s1
InChIKeyPPBHQYMPTGWDII-MBSDFSHPSA-N
MW408.50 g/mol
LogP2.83
Rot. Bonds3

About N-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide

N-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide (PubChem CID 168758765) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide
PubChem CID168758765
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)C(C)(C)C(=O)NC1CCCCC1)C(=O)Nc1ccccc12
InChIInChI=1S/C23H28N4O3/c1-22(2,19(28)25-15-9-5-4-6-10-15)21(30)27-14-23(13-18(27)24-3)16-11-7-8-12-17(16)26-20(23)29/h7-8,11-12,15,18H,4-6,9-10,13-14H2,1-2H3,(H,25,28)(H,26,29)/t18-,23-/m0/s1
InChIKeyPPBHQYMPTGWDII-MBSDFSHPSA-N
XLogP2.83
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide
CID 168758760
(2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide
CID 168758750
(2S)-2-benzyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-propan-2-ylpropanamide
CID 168758764
N-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide
CID 168758717
(2R,5S)-6-cyclopropyl-5-(dimethylamino)-2-(2,2-dimethylpropyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]hexane-1,4-dione
CID 164959220
N'-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide
CID 164775201
(2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione
CID 168758709
tert-butyl N-[4-[[2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate
CID 168892954
tert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate
CID 168892741
N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide
CID 164775219
benzyl N-[(2S)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 164761275
N-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide
CID 168758733

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of N-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide (CID 168758765) is N-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for N-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for N-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide is [C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)C(C)(C)C(=O)NC1CCCCC1)C(=O)Nc1ccccc12.
What is the InChIKey of N-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide?
The InChIKey is PPBHQYMPTGWDII-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-22(2,19(28)25-15-9-5-4-6-10-15)21(30)27-14-23(13-18(27)24-3)16-11-7-8-12-17(16)26-20(23)29/h7-8,11-12,15,18H,4-6,9-10,13-14H2,1-2H3,(H,25,28)(H,26,29)/t18-,23-/m0/s1.
What are the key properties of N-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide?
N-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide has a molecular weight of 408.50 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 168758765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).