5-bromopent-1-ene;N,N-diethylethanamine;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enylpyrrolidin-1-yl)propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid;3-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate;molecular oxygen;oxolan-2-one;2-pent-4-enylbutane-1,4-diol;3-pent-4-enyloxolan-2-one

C101H167BrN8O23S2 — CID 159259279

About 5-bromopent-1-ene;N,N-diethylethanamine;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enylpyrrolidin-1-yl)propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid;3-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate;molecular oxygen;oxolan-2-one;2-pent-4-enylbutane-1,4-diol;3-pent-4-enyloxolan-2-one

5-bromopent-1-ene;N,N-diethylethanamine;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enylpyrrolidin-1-yl)propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid;3-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate;molecular oxygen;oxolan-2-one;2-pent-4-enylbutane-1,4-diol;3-pent-4-enyloxolan-2-one (PubChem CID 159259279) has the molecular formula C101H167BrN8O23S2 and a molecular weight of 2005.52 g/mol. Its IUPAC name is 5-bromopent-1-ene;N,N-diethylethanamine;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enylpyrrolidin-1-yl)propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid;3-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate;molecular oxygen;oxolan-2-one;2-pent-4-enylbutane-1,4-diol;3-pent-4-enyloxolan-2-one.

Molecular Properties

• Compound Name: 5-bromopent-1-ene;N,N-diethylethanamine;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enylpyrrolidin-1-yl)propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid;3-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate;molecular oxygen;oxolan-2-one;2-pent-4-enylbutane-1,4-diol;3-pent-4-enyloxolan-2-one
• PubChem CID: 159259279
• Molecular Formula: C101H167BrN8O23S2
• Molecular Weight: 2005.52 g/mol
• Exact Mass: 2003.08
• IUPAC Name: 5-bromopent-1-ene;N,N-diethylethanamine;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enylpyrrolidin-1-yl)propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid;3-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate;molecular oxygen;oxolan-2-one;2-pent-4-enylbutane-1,4-diol;3-pent-4-enyloxolan-2-one
• SMILES: C.C=CCCCBr.C=CCCCC(CCOS(C)(=O)=O)COS(C)(=O)=O.C=CCCCC(CO)CCO.C=CCCCC1CCN([C@@H](CC(=O)OCC)c2ccc(OC)nc2)C1.C=CCCCC1CCOC1=O.CCN(CC)CC.CCOC(=O)C[C@H](N)c1ccc(OC)nc1.COc1ccc([C@H](CC(=O)O)N2CCC(CCCc3ccc4c(n3)CCCC4)C2)cn1.O=C1CCCO1.O=O
• InChI: InChI=1S/C25H33N3O3.C20H30N2O3.C11H16N2O3.C11H22O6S2.C9H14O2.C9H18O2.C6H15N.C5H9Br.C4H6O2.CH4.O2/c1-31-24-12-10-20(16-26-24)23(15-25(29)30)28-14-13-18(17-28)5-4-7-21-11-9-19-6-2-3-8-22(19)27-21;1-4-6-7-8-16-11-12-22(15-16)18(13-20(23)25-5-2)17-9-10-19(24-3)21-14-17;1-3-16-11(14)6-9(12)8-4-5-10(15-2)13-7-8;1-4-5-6-7-11(10-17-19(3,14)15)8-9-16-18(2,12)13;1-2-3-4-5-8-6-7-11-9(8)10;1-2-3-4-5-9(8-11)6-7-10;1-4-7(5-2)6-3;1-2-3-4-5-6;5-4-2-1-3-6-4;;1-2/h9-12,16,18,23H,2-8,13-15,17H2,1H3,(H,29,30);4,9-10,14,16,18H,1,5-8,11-13,15H2,2-3H3;4-5,7,9H,3,6,12H2,1-2H3;4,11H,1,5-10H2,2-3H3;2,8H,1,3-7H2;2,9-11H,1,3-8H2;4-6H2,1-3H3;2H,1,3-5H2;1-3H2;1H4;/t18?,23-;16?,18-;9-;;;;;;;;/m000......../s1
• InChIKey: KWHKOZUDIZVAPL-OKHOEAAWSA-N
• XLogP: 18.29
• TPSA: 418.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 52
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2005.52
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromopent-1-ene;N,N-diethylethanamine;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enylpyrrolidin-1-yl)propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid;3-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate;molecular oxygen;oxolan-2-one;2-pent-4-enylbutane-1,4-diol;3-pent-4-enyloxolan-2-one?

The IUPAC name of 5-bromopent-1-ene;N,N-diethylethanamine;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enylpyrrolidin-1-yl)propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid;3-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate;molecular oxygen;oxolan-2-one;2-pent-4-enylbutane-1,4-diol;3-pent-4-enyloxolan-2-one (CID 159259279) is 5-bromopent-1-ene;N,N-diethylethanamine;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enylpyrrolidin-1-yl)propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid;3-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate;molecular oxygen;oxolan-2-one;2-pent-4-enylbutane-1,4-diol;3-pent-4-enyloxolan-2-one.

What is the SMILES notation for 5-bromopent-1-ene;N,N-diethylethanamine;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enylpyrrolidin-1-yl)propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid;3-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate;molecular oxygen;oxolan-2-one;2-pent-4-enylbutane-1,4-diol;3-pent-4-enyloxolan-2-one?

The canonical SMILES for 5-bromopent-1-ene;N,N-diethylethanamine;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enylpyrrolidin-1-yl)propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid;3-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate;molecular oxygen;oxolan-2-one;2-pent-4-enylbutane-1,4-diol;3-pent-4-enyloxolan-2-one is C.C=CCCCBr.C=CCCCC(CCOS(C)(=O)=O)COS(C)(=O)=O.C=CCCCC(CO)CCO.C=CCCCC1CCN([C@@H](CC(=O)OCC)c2ccc(OC)nc2)C1.C=CCCCC1CCOC1=O.CCN(CC)CC.CCOC(=O)C[C@H](N)c1ccc(OC)nc1.COc1ccc([C@H](CC(=O)O)N2CCC(CCCc3ccc4c(n3)CCCC4)C2)cn1.O=C1CCCO1.O=O.

What is the InChIKey of 5-bromopent-1-ene;N,N-diethylethanamine;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enylpyrrolidin-1-yl)propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid;3-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate;molecular oxygen;oxolan-2-one;2-pent-4-enylbutane-1,4-diol;3-pent-4-enyloxolan-2-one?

The InChIKey is KWHKOZUDIZVAPL-OKHOEAAWSA-N. The full InChI is InChI=1S/C25H33N3O3.C20H30N2O3.C11H16N2O3.C11H22O6S2.C9H14O2.C9H18O2.C6H15N.C5H9Br.C4H6O2.CH4.O2/c1-31-24-12-10-20(16-26-24)23(15-25(29)30)28-14-13-18(17-28)5-4-7-21-11-9-19-6-2-3-8-22(19)27-21;1-4-6-7-8-16-11-12-22(15-16)18(13-20(23)25-5-2)17-9-10-19(24-3)21-14-17;1-3-16-11(14)6-9(12)8-4-5-10(15-2)13-7-8;1-4-5-6-7-11(10-17-19(3,14)15)8-9-16-18(2,12)13;1-2-3-4-5-8-6-7-11-9(8)10;1-2-3-4-5-9(8-11)6-7-10;1-4-7(5-2)6-3;1-2-3-4-5-6;5-4-2-1-3-6-4;;1-2/h9-12,16,18,23H,2-8,13-15,17H2,1H3,(H,29,30);4,9-10,14,16,18H,1,5-8,11-13,15H2,2-3H3;4-5,7,9H,3,6,12H2,1-2H3;4,11H,1,5-10H2,2-3H3;2,8H,1,3-7H2;2,9-11H,1,3-8H2;4-6H2,1-3H3;2H,1,3-5H2;1-3H2;1H4;/t18?,23-;16?,18-;9-;;;;;;;;/m000......../s1.

What are the key properties of 5-bromopent-1-ene;N,N-diethylethanamine;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enylpyrrolidin-1-yl)propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid;3-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate;molecular oxygen;oxolan-2-one;2-pent-4-enylbutane-1,4-diol;3-pent-4-enyloxolan-2-one?

5-bromopent-1-ene;N,N-diethylethanamine;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enylpyrrolidin-1-yl)propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid;3-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate;molecular oxygen;oxolan-2-one;2-pent-4-enylbutane-1,4-diol;3-pent-4-enyloxolan-2-one has a molecular weight of 2005.52 g/mol, XLogP of 18.29, 52 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromopent-1-ene;N,N-diethylethanamine;ethyl (3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-(3-pent-4-enylpyrrolidin-1-yl)propanoate;methane;(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid;3-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate;molecular oxygen;oxolan-2-one;2-pent-4-enylbutane-1,4-diol;3-pent-4-enyloxolan-2-one is sourced from PubChem (CID 159259279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).