tert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate

C19H25N3O3 — CID 141248060

IUPACtert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate
SMILESCC1=C2NC(=O)C(C(=O)OC(C)(C)C)C2CC(c2ccncc2N)C1
InChIInChI=1S/C19H25N3O3/c1-10-7-11(12-5-6-21-9-14(12)20)8-13-15(17(23)22-16(10)13)18(24)25-19(2,3)4/h5-6,9,11,13,15H,7-8,20H2,1-4H3,(H,22,23)
InChIKeyITXZRFXQSIOCJN-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.52
Rot. Bonds2

About tert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate

tert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate (PubChem CID 141248060) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate
PubChem CID141248060
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nametert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate
SMILESCC1=C2NC(=O)C(C(=O)OC(C)(C)C)C2CC(c2ccncc2N)C1
InChIInChI=1S/C19H25N3O3/c1-10-7-11(12-5-6-21-9-14(12)20)8-13-15(17(23)22-16(10)13)18(24)25-19(2,3)4/h5-6,9,11,13,15H,7-8,20H2,1-4H3,(H,22,23)
InChIKeyITXZRFXQSIOCJN-UHFFFAOYSA-N
XLogP2.52
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate
CID 141248055
methane;methyl N-[(2R,6S)-4-(3-amino-4-pyridinyl)-2,6-dimethylcyclohexyl]-N-methylcarbamate
CID 158503670
tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate
CID 59455656
tert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate
CID 157330908
tert-butyl N-[(2S,4R,6S)-2-(3-amino-4-pyridinyl)-6-methyloxan-4-yl]carbamate
CID 123505509
tert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate
CID 170917997
tert-butyl N-[6-(3-amino-4-pyridinyl)-2-cyclopropyl-3-hydroxy-3-methyloxan-4-yl]carbamate
CID 77241039
tert-butyl N-(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-3-yl)carbamate
CID 59649653
[(1R,3R,5S)-3-(3-amino-4-pyridinyl)-5-propan-2-ylcyclohexyl]carbamic acid
CID 70654626
[3-(3-amino-4-pyridinyl)-5-propan-2-ylcyclohexyl]carbamic acid
CID 70654981
(1S,2S,4S,6R)-4-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohexan-1-ol
CID 70656065
tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate
CID 162161129

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate?
The IUPAC name of tert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate (CID 141248060) is tert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate?
The canonical SMILES for tert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate is CC1=C2NC(=O)C(C(=O)OC(C)(C)C)C2CC(c2ccncc2N)C1.
What is the InChIKey of tert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate?
The InChIKey is ITXZRFXQSIOCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-10-7-11(12-5-6-21-9-14(12)20)8-13-15(17(23)22-16(10)13)18(24)25-19(2,3)4/h5-6,9,11,13,15H,7-8,20H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate?
tert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate is sourced from PubChem (CID 141248060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).