4-bromo-1,3-dihydrofuro[3,4-c]pyridine;tert-butyl (3R)-3-(1,3-dihydrofuro[3,4-c]pyridin-4-ylamino)piperidine-1-carboxylate;tert-butyl (3R)-3-[1,3-dihydrofuro[3,4-c]pyridin-4-yl-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;ethyl 2-bromo-4-(bromomethyl)pyridine-3-carboxylate;ethyl 2-bromo-4-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (2E,4E)-2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate;ethyl 2-cyano-3-methylbut-2-enoate

C95H118Br4N14O20 — CID 161175197

IUPAC4-bromo-1,3-dihydrofuro[3,4-c]pyridine;tert-butyl (3R)-3-(1,3-dihydrofuro[3,4-c]pyridin-4-ylamino)piperidine-1-carboxylate;tert-butyl (3R)-3-[1,3-dihydrofuro[3,4-c]pyridin-4-yl-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;ethyl 2-bromo-4-(bromomethyl)pyridine-3-carboxylate;ethyl 2-bromo-4-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (2E,4E)-2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate;ethyl 2-cyano-3-methylbut-2-enoate
SMILESBrc1nccc2c1COC2.CC(C)(C)OC(=O)N1CCC[C@@H](N(C(=O)c2ccc(C3=NOC(C)(C)C3=O)cc2)c2nccc3c2COC3)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nccc3c2COC3)C1.CCOC(=O)/C(C#N)=C(C)/C=C/N(C)C.CCOC(=O)C(C#N)=C(C)C.CCOC(=O)CC#N.CCOC(=O)c1c(C)ccnc1Br.CCOC(=O)c1c(CBr)ccnc1Br
InChIInChI=1S/C29H34N4O6.C17H25N3O3.C11H16N2O2.C9H9Br2NO2.C9H10BrNO2.C8H11NO2.C7H6BrNO.C5H7NO2/c1-28(2,3)38-27(36)32-14-6-7-21(15-32)33(25-22-17-37-16-20(22)12-13-30-25)26(35)19-10-8-18(9-11-19)23-24(34)29(4,5)39-31-23;1-17(2,3)23-16(21)20-8-4-5-13(9-20)19-15-14-11-22-10-12(14)6-7-18-15;1-5-15-11(14)10(8-12)9(2)6-7-13(3)4;1-2-14-9(13)7-6(5-10)3-4-12-8(7)11;1-3-13-9(12)7-6(2)4-5-11-8(7)10;1-4-11-8(10)7(5-9)6(2)3;8-7-6-4-10-3-5(6)1-2-9-7;1-2-8-5(7)3-4-6/h8-13,21H,6-7,14-17H2,1-5H3;6-7,13H,4-5,8-11H2,1-3H3,(H,18,19);6-7H,5H2,1-4H3;3-4H,2,5H2,1H3;4-5H,3H2,1-2H3;4H2,1-3H3;1-2H,3-4H2;2-3H2,1H3/b;;7-6+,10-9+;;;;;/t21-;13-;;;;;;/m11....../s1
InChIKeyURSAWGGRDKAELT-SNHGNQAHSA-N
MW2095.68 g/mol
LogP17.62
Rot. Bonds19

About 4-bromo-1,3-dihydrofuro[3,4-c]pyridine;tert-butyl (3R)-3-(1,3-dihydrofuro[3,4-c]pyridin-4-ylamino)piperidine-1-carboxylate;tert-butyl (3R)-3-[1,3-dihydrofuro[3,4-c]pyridin-4-yl-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;ethyl 2-bromo-4-(bromomethyl)pyridine-3-carboxylate;ethyl 2-bromo-4-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (2E,4E)-2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate;ethyl 2-cyano-3-methylbut-2-enoate

4-bromo-1,3-dihydrofuro[3,4-c]pyridine;tert-butyl (3R)-3-(1,3-dihydrofuro[3,4-c]pyridin-4-ylamino)piperidine-1-carboxylate;tert-butyl (3R)-3-[1,3-dihydrofuro[3,4-c]pyridin-4-yl-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;ethyl 2-bromo-4-(bromomethyl)pyridine-3-carboxylate;ethyl 2-bromo-4-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (2E,4E)-2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate;ethyl 2-cyano-3-methylbut-2-enoate (PubChem CID 161175197) has the molecular formula C95H118Br4N14O20 and a molecular weight of 2095.68 g/mol. Its IUPAC name is 4-bromo-1,3-dihydrofuro[3,4-c]pyridine;tert-butyl (3R)-3-(1,3-dihydrofuro[3,4-c]pyridin-4-ylamino)piperidine-1-carboxylate;tert-butyl (3R)-3-[1,3-dihydrofuro[3,4-c]pyridin-4-yl-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;ethyl 2-bromo-4-(bromomethyl)pyridine-3-carboxylate;ethyl 2-bromo-4-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (2E,4E)-2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate;ethyl 2-cyano-3-methylbut-2-enoate.

Molecular Properties

Compound Name4-bromo-1,3-dihydrofuro[3,4-c]pyridine;tert-butyl (3R)-3-(1,3-dihydrofuro[3,4-c]pyridin-4-ylamino)piperidine-1-carboxylate;tert-butyl (3R)-3-[1,3-dihydrofuro[3,4-c]pyridin-4-yl-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;ethyl 2-bromo-4-(bromomethyl)pyridine-3-carboxylate;ethyl 2-bromo-4-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (2E,4E)-2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate;ethyl 2-cyano-3-methylbut-2-enoate
PubChem CID161175197
Molecular FormulaC95H118Br4N14O20
Molecular Weight2095.68 g/mol
Exact Mass2090.54
IUPAC Name4-bromo-1,3-dihydrofuro[3,4-c]pyridine;tert-butyl (3R)-3-(1,3-dihydrofuro[3,4-c]pyridin-4-ylamino)piperidine-1-carboxylate;tert-butyl (3R)-3-[1,3-dihydrofuro[3,4-c]pyridin-4-yl-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;ethyl 2-bromo-4-(bromomethyl)pyridine-3-carboxylate;ethyl 2-bromo-4-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (2E,4E)-2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate;ethyl 2-cyano-3-methylbut-2-enoate
SMILESBrc1nccc2c1COC2.CC(C)(C)OC(=O)N1CCC[C@@H](N(C(=O)c2ccc(C3=NOC(C)(C)C3=O)cc2)c2nccc3c2COC3)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nccc3c2COC3)C1.CCOC(=O)/C(C#N)=C(C)/C=C/N(C)C.CCOC(=O)C(C#N)=C(C)C.CCOC(=O)CC#N.CCOC(=O)c1c(C)ccnc1Br.CCOC(=O)c1c(CBr)ccnc1Br
InChIInChI=1S/C29H34N4O6.C17H25N3O3.C11H16N2O2.C9H9Br2NO2.C9H10BrNO2.C8H11NO2.C7H6BrNO.C5H7NO2/c1-28(2,3)38-27(36)32-14-6-7-21(15-32)33(25-22-17-37-16-20(22)12-13-30-25)26(35)19-10-8-18(9-11-19)23-24(34)29(4,5)39-31-23;1-17(2,3)23-16(21)20-8-4-5-13(9-20)19-15-14-11-22-10-12(14)6-7-18-15;1-5-15-11(14)10(8-12)9(2)6-7-13(3)4;1-2-14-9(13)7-6(5-10)3-4-12-8(7)11;1-3-13-9(12)7-6(2)4-5-11-8(7)10;1-4-11-8(10)7(5-9)6(2)3;8-7-6-4-10-3-5(6)1-2-9-7;1-2-8-5(7)3-4-6/h8-13,21H,6-7,14-17H2,1-5H3;6-7,13H,4-5,8-11H2,1-3H3,(H,18,19);6-7H,5H2,1-4H3;3-4H,2,5H2,1H3;4-5H,3H2,1-2H3;4H2,1-3H3;1-2H,3-4H2;2-3H2,1H3/b;;7-6+,10-9+;;;;;/t21-;13-;;;;;;/m11....../s1
InChIKeyURSAWGGRDKAELT-SNHGNQAHSA-N
XLogP17.62
TPSA428.33 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds19
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002095.68
LogP ≤ 517.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-bromo-1,3-dihydrofuro[3,4-c]pyridine;tert-butyl (3R)-3-(1,3-dihydrofuro[3,4-c]pyridin-4-ylamino)piperidine-1-carboxylate;tert-butyl (3R)-3-[1,3-dihydrofuro[3,4-c]pyridin-4-yl-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;ethyl 2-bromo-4-(bromomethyl)pyridine-3-carboxylate;ethyl 2-bromo-4-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (2E,4E)-2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate;ethyl 2-cyano-3-methylbut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

2-bromo-3-(chloromethyl)pyridine;2-bromo-3-methylpyridine;2-bromopyridine-3-carboxylic acid;1-(2-bromo-3-pyridinyl)-N,N-dimethylmethanamine;(2-bromo-3-pyridinyl)methanol;tert-butyl (3R)-3-[[3-[(dimethylamino)methyl]-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[(dimethylamino)methyl]-2-pyridinyl]-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;carbanide;N-[3-[(dimethylamino)methyl]-2-pyridinyl]-4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[(3R)-piperidin-3-yl]benzamide;tungsten
CID 157367821
2-bromo-3-(methoxymethyl)pyridine;2-bromo-3-methylpyridine;2-bromopyridine-3-carboxylic acid;(2-bromo-3-pyridinyl)methanol;tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-[3-(methoxymethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(methoxymethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;carbanide;4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-[3-(methoxymethyl)-2-pyridinyl]-N-[(3R)-piperidin-3-yl]benzamide;tungsten
CID 162001070

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-dihydrofuro[3,4-c]pyridine;tert-butyl (3R)-3-(1,3-dihydrofuro[3,4-c]pyridin-4-ylamino)piperidine-1-carboxylate;tert-butyl (3R)-3-[1,3-dihydrofuro[3,4-c]pyridin-4-yl-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;ethyl 2-bromo-4-(bromomethyl)pyridine-3-carboxylate;ethyl 2-bromo-4-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (2E,4E)-2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate;ethyl 2-cyano-3-methylbut-2-enoate?
The IUPAC name of 4-bromo-1,3-dihydrofuro[3,4-c]pyridine;tert-butyl (3R)-3-(1,3-dihydrofuro[3,4-c]pyridin-4-ylamino)piperidine-1-carboxylate;tert-butyl (3R)-3-[1,3-dihydrofuro[3,4-c]pyridin-4-yl-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;ethyl 2-bromo-4-(bromomethyl)pyridine-3-carboxylate;ethyl 2-bromo-4-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (2E,4E)-2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate;ethyl 2-cyano-3-methylbut-2-enoate (CID 161175197) is 4-bromo-1,3-dihydrofuro[3,4-c]pyridine;tert-butyl (3R)-3-(1,3-dihydrofuro[3,4-c]pyridin-4-ylamino)piperidine-1-carboxylate;tert-butyl (3R)-3-[1,3-dihydrofuro[3,4-c]pyridin-4-yl-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;ethyl 2-bromo-4-(bromomethyl)pyridine-3-carboxylate;ethyl 2-bromo-4-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (2E,4E)-2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate;ethyl 2-cyano-3-methylbut-2-enoate.
What is the SMILES notation for 4-bromo-1,3-dihydrofuro[3,4-c]pyridine;tert-butyl (3R)-3-(1,3-dihydrofuro[3,4-c]pyridin-4-ylamino)piperidine-1-carboxylate;tert-butyl (3R)-3-[1,3-dihydrofuro[3,4-c]pyridin-4-yl-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;ethyl 2-bromo-4-(bromomethyl)pyridine-3-carboxylate;ethyl 2-bromo-4-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (2E,4E)-2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate;ethyl 2-cyano-3-methylbut-2-enoate?
The canonical SMILES for 4-bromo-1,3-dihydrofuro[3,4-c]pyridine;tert-butyl (3R)-3-(1,3-dihydrofuro[3,4-c]pyridin-4-ylamino)piperidine-1-carboxylate;tert-butyl (3R)-3-[1,3-dihydrofuro[3,4-c]pyridin-4-yl-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;ethyl 2-bromo-4-(bromomethyl)pyridine-3-carboxylate;ethyl 2-bromo-4-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (2E,4E)-2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate;ethyl 2-cyano-3-methylbut-2-enoate is Brc1nccc2c1COC2.CC(C)(C)OC(=O)N1CCC[C@@H](N(C(=O)c2ccc(C3=NOC(C)(C)C3=O)cc2)c2nccc3c2COC3)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nccc3c2COC3)C1.CCOC(=O)/C(C#N)=C(C)/C=C/N(C)C.CCOC(=O)C(C#N)=C(C)C.CCOC(=O)CC#N.CCOC(=O)c1c(C)ccnc1Br.CCOC(=O)c1c(CBr)ccnc1Br.
What is the InChIKey of 4-bromo-1,3-dihydrofuro[3,4-c]pyridine;tert-butyl (3R)-3-(1,3-dihydrofuro[3,4-c]pyridin-4-ylamino)piperidine-1-carboxylate;tert-butyl (3R)-3-[1,3-dihydrofuro[3,4-c]pyridin-4-yl-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;ethyl 2-bromo-4-(bromomethyl)pyridine-3-carboxylate;ethyl 2-bromo-4-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (2E,4E)-2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate;ethyl 2-cyano-3-methylbut-2-enoate?
The InChIKey is URSAWGGRDKAELT-SNHGNQAHSA-N. The full InChI is InChI=1S/C29H34N4O6.C17H25N3O3.C11H16N2O2.C9H9Br2NO2.C9H10BrNO2.C8H11NO2.C7H6BrNO.C5H7NO2/c1-28(2,3)38-27(36)32-14-6-7-21(15-32)33(25-22-17-37-16-20(22)12-13-30-25)26(35)19-10-8-18(9-11-19)23-24(34)29(4,5)39-31-23;1-17(2,3)23-16(21)20-8-4-5-13(9-20)19-15-14-11-22-10-12(14)6-7-18-15;1-5-15-11(14)10(8-12)9(2)6-7-13(3)4;1-2-14-9(13)7-6(5-10)3-4-12-8(7)11;1-3-13-9(12)7-6(2)4-5-11-8(7)10;1-4-11-8(10)7(5-9)6(2)3;8-7-6-4-10-3-5(6)1-2-9-7;1-2-8-5(7)3-4-6/h8-13,21H,6-7,14-17H2,1-5H3;6-7,13H,4-5,8-11H2,1-3H3,(H,18,19);6-7H,5H2,1-4H3;3-4H,2,5H2,1H3;4-5H,3H2,1-2H3;4H2,1-3H3;1-2H,3-4H2;2-3H2,1H3/b;;7-6+,10-9+;;;;;/t21-;13-;;;;;;/m11....../s1.
What are the key properties of 4-bromo-1,3-dihydrofuro[3,4-c]pyridine;tert-butyl (3R)-3-(1,3-dihydrofuro[3,4-c]pyridin-4-ylamino)piperidine-1-carboxylate;tert-butyl (3R)-3-[1,3-dihydrofuro[3,4-c]pyridin-4-yl-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;ethyl 2-bromo-4-(bromomethyl)pyridine-3-carboxylate;ethyl 2-bromo-4-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (2E,4E)-2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate;ethyl 2-cyano-3-methylbut-2-enoate?
4-bromo-1,3-dihydrofuro[3,4-c]pyridine;tert-butyl (3R)-3-(1,3-dihydrofuro[3,4-c]pyridin-4-ylamino)piperidine-1-carboxylate;tert-butyl (3R)-3-[1,3-dihydrofuro[3,4-c]pyridin-4-yl-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;ethyl 2-bromo-4-(bromomethyl)pyridine-3-carboxylate;ethyl 2-bromo-4-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (2E,4E)-2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate;ethyl 2-cyano-3-methylbut-2-enoate has a molecular weight of 2095.68 g/mol, XLogP of 17.62, 19 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-dihydrofuro[3,4-c]pyridine;tert-butyl (3R)-3-(1,3-dihydrofuro[3,4-c]pyridin-4-ylamino)piperidine-1-carboxylate;tert-butyl (3R)-3-[1,3-dihydrofuro[3,4-c]pyridin-4-yl-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate;ethyl 2-bromo-4-(bromomethyl)pyridine-3-carboxylate;ethyl 2-bromo-4-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (2E,4E)-2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate;ethyl 2-cyano-3-methylbut-2-enoate is sourced from PubChem (CID 161175197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).