N-[(4-tert-butyl-3-pyridinyl)methyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide

C19H25N3O2 — CID 128735144

IUPACN-[(4-tert-butyl-3-pyridinyl)methyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide
SMILESCC(C)(C)c1ccncc1CNC(=O)N1CC2C3C=CC(O3)C2C1
InChIInChI=1S/C19H25N3O2/c1-19(2,3)15-6-7-20-8-12(15)9-21-18(23)22-10-13-14(11-22)17-5-4-16(13)24-17/h4-8,13-14,16-17H,9-11H2,1-3H3,(H,21,23)
InChIKeyJUDFSWNASGGSGA-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.47
Rot. Bonds2

About N-[(4-tert-butyl-3-pyridinyl)methyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide

N-[(4-tert-butyl-3-pyridinyl)methyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide (PubChem CID 128735144) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[(4-tert-butyl-3-pyridinyl)methyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butyl-3-pyridinyl)methyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide
PubChem CID128735144
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC NameN-[(4-tert-butyl-3-pyridinyl)methyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide
SMILESCC(C)(C)c1ccncc1CNC(=O)N1CC2C3C=CC(O3)C2C1
InChIInChI=1S/C19H25N3O2/c1-19(2,3)15-6-7-20-8-12(15)9-21-18(23)22-10-13-14(11-22)17-5-4-16(13)24-17/h4-8,13-14,16-17H,9-11H2,1-3H3,(H,21,23)
InChIKeyJUDFSWNASGGSGA-UHFFFAOYSA-N
XLogP2.47
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(4-tert-butyl-3-pyridinyl)methyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide with MolForge

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Related Compounds

(2S,6R)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]morpholine-4-carboxamide
CID 100689737
(3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122009451
(1R,5S)-1-amino-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-azabicyclo[3.2.0]heptane-3-carboxamide
CID 138016546
2-[1-[(3-methyl-4-pyridinyl)methylcarbamoyl]azetidin-3-yl]propanoic acid
CID 114701386
N-[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methyl]-3-(5-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
CID 126799159
(2S,6S)-2,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]morpholine-4-carboxamide
CID 95176272
N-[[2-(methoxymethyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 42958139
(3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 155955584
2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid
CID 81311304
N-(5-chloro-2-propan-2-yloxy-3-pyridinyl)-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide
CID 128638791
tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162501690
3-methyl-1-[(3-methyl-4-pyridinyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 114701416

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-3-pyridinyl)methyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide?
The IUPAC name of N-[(4-tert-butyl-3-pyridinyl)methyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide (CID 128735144) is N-[(4-tert-butyl-3-pyridinyl)methyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide.
What is the SMILES notation for N-[(4-tert-butyl-3-pyridinyl)methyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide?
The canonical SMILES for N-[(4-tert-butyl-3-pyridinyl)methyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide is CC(C)(C)c1ccncc1CNC(=O)N1CC2C3C=CC(O3)C2C1.
What is the InChIKey of N-[(4-tert-butyl-3-pyridinyl)methyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide?
The InChIKey is JUDFSWNASGGSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-19(2,3)15-6-7-20-8-12(15)9-21-18(23)22-10-13-14(11-22)17-5-4-16(13)24-17/h4-8,13-14,16-17H,9-11H2,1-3H3,(H,21,23).
What are the key properties of N-[(4-tert-butyl-3-pyridinyl)methyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide?
N-[(4-tert-butyl-3-pyridinyl)methyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-3-pyridinyl)methyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole-2-carboxamide is sourced from PubChem (CID 128735144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).