tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine

C49H63IN6O4 — CID 54206784

IUPACtert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine
SMILESCC1=C(C)C2C(c3cccnc3)CC1N2C(=O)OC(C)(C)C.CC1=C(C)C2C=CC1N2C(=O)OC(C)(C)C.CC1=C(C)C2NC1CC2c1cccnc1.Ic1cccnc1
InChIInChI=1S/C18H24N2O2.C13H16N2.C13H19NO2.C5H4IN/c1-11-12(2)16-14(13-7-6-8-19-10-13)9-15(11)20(16)17(21)22-18(3,4)5;1-8-9(2)13-11(6-12(8)15-13)10-4-3-5-14-7-10;1-8-9(2)11-7-6-10(8)14(11)12(15)16-13(3,4)5;6-5-2-1-3-7-4-5/h6-8,10,14-16H,9H2,1-5H3;3-5,7,11-13,15H,6H2,1-2H3;6-7,10-11H,1-5H3;1-4H
InChIKeyPTAXOJFHBFRURA-UHFFFAOYSA-N
MW926.98 g/mol
LogP10.71
Rot. Bonds2

About tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine

tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine (PubChem CID 54206784) has the molecular formula C49H63IN6O4 and a molecular weight of 926.98 g/mol. Its IUPAC name is tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine.

Molecular Properties

Compound Nametert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine
PubChem CID54206784
Molecular FormulaC49H63IN6O4
Molecular Weight926.98 g/mol
Exact Mass926.40
IUPAC Nametert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine
SMILESCC1=C(C)C2C(c3cccnc3)CC1N2C(=O)OC(C)(C)C.CC1=C(C)C2C=CC1N2C(=O)OC(C)(C)C.CC1=C(C)C2NC1CC2c1cccnc1.Ic1cccnc1
InChIInChI=1S/C18H24N2O2.C13H16N2.C13H19NO2.C5H4IN/c1-11-12(2)16-14(13-7-6-8-19-10-13)9-15(11)20(16)17(21)22-18(3,4)5;1-8-9(2)13-11(6-12(8)15-13)10-4-3-5-14-7-10;1-8-9(2)11-7-6-10(8)14(11)12(15)16-13(3,4)5;6-5-2-1-3-7-4-5/h6-8,10,14-16H,9H2,1-5H3;3-5,7,11-13,15H,6H2,1-2H3;6-7,10-11H,1-5H3;1-4H
InChIKeyPTAXOJFHBFRURA-UHFFFAOYSA-N
XLogP10.71
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.98
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine
CID 90810330
Tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;3-iodopyridine
CID 54409737
Tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 68044243
Tert-butyl 4-(1,5-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate
CID 68838773
4-[4-(3-Pyridyl)-1-(3-pyridyl-propyl)-butylcarbamoyl]-piperidine-1-carboxylic acid tert-butyl ester
CID 68838775
tert-butyl N-[1-[[6-(2-pyridin-3-ylethyl)-3-pyridinyl]methyl]piperidin-4-yl]carbamate
CID 117670692
tert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate
CID 155749387
tert-butyl (3S,4S)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate;methane
CID 157298698
Tert-butyl 3-(3-methylpiperidin-4-yl)piperidine-1-carboxylate;tert-butyl 3-(3-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 157771367
tert-butyl (3aR,6aS)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-pyridin-4-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane
CID 158081459
Tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;5-iodopyridin-2-amine
CID 158478150
tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-propyl-3-pyridinyl)piperidine-1-carboxylate
CID 158734152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine?
The IUPAC name of tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine (CID 54206784) is tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine.
What is the SMILES notation for tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine?
The canonical SMILES for tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine is CC1=C(C)C2C(c3cccnc3)CC1N2C(=O)OC(C)(C)C.CC1=C(C)C2C=CC1N2C(=O)OC(C)(C)C.CC1=C(C)C2NC1CC2c1cccnc1.Ic1cccnc1.
What is the InChIKey of tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine?
The InChIKey is PTAXOJFHBFRURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.C13H16N2.C13H19NO2.C5H4IN/c1-11-12(2)16-14(13-7-6-8-19-10-13)9-15(11)20(16)17(21)22-18(3,4)5;1-8-9(2)13-11(6-12(8)15-13)10-4-3-5-14-7-10;1-8-9(2)11-7-6-10(8)14(11)12(15)16-13(3,4)5;6-5-2-1-3-7-4-5/h6-8,10,14-16H,9H2,1-5H3;3-5,7,11-13,15H,6H2,1-2H3;6-7,10-11H,1-5H3;1-4H.
What are the key properties of tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine?
tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine has a molecular weight of 926.98 g/mol, XLogP of 10.71, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine is sourced from PubChem (CID 54206784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).