5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C42H60BBrN4O6 — CID 159566132

IUPAC5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC/C=C/c1ccc(Br)cn1.C/C=C/c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cn1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C18H24N2O2.C16H28BNO4.C8H8BrN/c1-5-6-16-8-7-15(13-19-16)14-9-11-20(12-10-14)17(21)22-18(2,3)4;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-3-8-5-4-7(9)6-10-8/h5-9,13H,10-12H2,1-4H3;8H,9-11H2,1-7H3;2-6H,1H3/b6-5+;;3-2+
InChIKeyMHFIOYXNUFMBGQ-CWDXDYQMSA-N
MW807.68 g/mol
LogP10.20
Rot. Bonds4

About 5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 159566132) has the molecular formula C42H60BBrN4O6 and a molecular weight of 807.68 g/mol. Its IUPAC name is 5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID159566132
Molecular FormulaC42H60BBrN4O6
Molecular Weight807.68 g/mol
Exact Mass806.38
IUPAC Name5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC/C=C/c1ccc(Br)cn1.C/C=C/c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cn1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C18H24N2O2.C16H28BNO4.C8H8BrN/c1-5-6-16-8-7-15(13-19-16)14-9-11-20(12-10-14)17(21)22-18(2,3)4;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-3-8-5-4-7(9)6-10-8/h5-9,13H,10-12H2,1-4H3;8H,9-11H2,1-7H3;2-6H,1H3/b6-5+;;3-2+
InChIKeyMHFIOYXNUFMBGQ-CWDXDYQMSA-N
XLogP10.20
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.68
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 4-(5-bromopyridin-2-yl)piperidine-1-carboxylate
CID 21931358
tert-butyl 4-[(1E,4Z)-4-fluoro-5-(4-pyridin-2-ylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,4-dien-2-yl]piperidine-1-carboxylate
CID 177852690
4-(5-Bromo-3-methyl-2-pyridinyl)-4-fluoro-1-piperidinecarboxylic acid 1,1-dimethylethyl ester
CID 68003938
Tert-butyl 3-bromo-2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-1-carboxylate
CID 141866045
tert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 155715274
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;methane
CID 157539277
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine
CID 158043013
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane
CID 159082504
Tert-butyl 4-fluoro-4-[3-methyl-5-(methylidene-lambda3-bromanyl)-2-pyridinyl]piperidine-1-carboxylate
CID 163454670
Tert-butyl 3-(5-bromo-2-pyridinyl)-3-fluoropyrrolidine-1-carboxylate
CID 176152443
tert-butyl N-[(5-bromo-2-pyridinyl)methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]carbamate
CID 176225255
Tert-butyl 2-(6-bromo-3-pyridinyl)pyrrole-1-carboxylate
CID 162419672

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 159566132) is 5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is C/C=C/c1ccc(Br)cn1.C/C=C/c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cn1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MHFIOYXNUFMBGQ-CWDXDYQMSA-N. The full InChI is InChI=1S/C18H24N2O2.C16H28BNO4.C8H8BrN/c1-5-6-16-8-7-15(13-19-16)14-9-11-20(12-10-14)17(21)22-18(2,3)4;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-3-8-5-4-7(9)6-10-8/h5-9,13H,10-12H2,1-4H3;8H,9-11H2,1-7H3;2-6H,1H3/b6-5+;;3-2+.
What are the key properties of 5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 807.68 g/mol, XLogP of 10.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(E)-prop-1-enyl]pyridine;tert-butyl 4-[6-[(E)-prop-1-enyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 159566132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).