acetylene;methyl 2-[[[(E)-3-[4-(3,5-dichlorophenyl)piperidin-1-yl]-2-methylprop-1-enyl]-methylamino]methyl]pyridine-4-carboxylate

C26H31Cl2N3O2 — CID 145355687

IUPACacetylene;methyl 2-[[[(E)-3-[4-(3,5-dichlorophenyl)piperidin-1-yl]-2-methylprop-1-enyl]-methylamino]methyl]pyridine-4-carboxylate
SMILESC#C.COC(=O)c1ccnc(CN(C)/C=C(\C)CN2CCC(c3cc(Cl)cc(Cl)c3)CC2)c1
InChIInChI=1S/C24H29Cl2N3O2.C2H2/c1-17(14-28(2)16-23-12-19(4-7-27-23)24(30)31-3)15-29-8-5-18(6-9-29)20-10-21(25)13-22(26)11-20;1-2/h4,7,10-14,18H,5-6,8-9,15-16H2,1-3H3;1-2H/b17-14+;
InChIKeyAZEWOZZJKAMYIX-KLSJZZFUSA-N
MW488.46 g/mol
LogP5.64
Rot. Bonds7

About acetylene;methyl 2-[[[(E)-3-[4-(3,5-dichlorophenyl)piperidin-1-yl]-2-methylprop-1-enyl]-methylamino]methyl]pyridine-4-carboxylate

acetylene;methyl 2-[[[(E)-3-[4-(3,5-dichlorophenyl)piperidin-1-yl]-2-methylprop-1-enyl]-methylamino]methyl]pyridine-4-carboxylate (PubChem CID 145355687) has the molecular formula C26H31Cl2N3O2 and a molecular weight of 488.46 g/mol. Its IUPAC name is acetylene;methyl 2-[[[(E)-3-[4-(3,5-dichlorophenyl)piperidin-1-yl]-2-methylprop-1-enyl]-methylamino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameacetylene;methyl 2-[[[(E)-3-[4-(3,5-dichlorophenyl)piperidin-1-yl]-2-methylprop-1-enyl]-methylamino]methyl]pyridine-4-carboxylate
PubChem CID145355687
Molecular FormulaC26H31Cl2N3O2
Molecular Weight488.46 g/mol
Exact Mass487.18
IUPAC Nameacetylene;methyl 2-[[[(E)-3-[4-(3,5-dichlorophenyl)piperidin-1-yl]-2-methylprop-1-enyl]-methylamino]methyl]pyridine-4-carboxylate
SMILESC#C.COC(=O)c1ccnc(CN(C)/C=C(\C)CN2CCC(c3cc(Cl)cc(Cl)c3)CC2)c1
InChIInChI=1S/C24H29Cl2N3O2.C2H2/c1-17(14-28(2)16-23-12-19(4-7-27-23)24(30)31-3)15-29-8-5-18(6-9-29)20-10-21(25)13-22(26)11-20;1-2/h4,7,10-14,18H,5-6,8-9,15-16H2,1-3H3;1-2H/b17-14+;
InChIKeyAZEWOZZJKAMYIX-KLSJZZFUSA-N
XLogP5.64
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;methyl 2-[[[(E)-3-[4-(3,5-dichlorophenyl)piperidin-1-yl]-2-methylprop-1-enyl]-methylamino]methyl]pyridine-4-carboxylate?
The IUPAC name of acetylene;methyl 2-[[[(E)-3-[4-(3,5-dichlorophenyl)piperidin-1-yl]-2-methylprop-1-enyl]-methylamino]methyl]pyridine-4-carboxylate (CID 145355687) is acetylene;methyl 2-[[[(E)-3-[4-(3,5-dichlorophenyl)piperidin-1-yl]-2-methylprop-1-enyl]-methylamino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for acetylene;methyl 2-[[[(E)-3-[4-(3,5-dichlorophenyl)piperidin-1-yl]-2-methylprop-1-enyl]-methylamino]methyl]pyridine-4-carboxylate?
The canonical SMILES for acetylene;methyl 2-[[[(E)-3-[4-(3,5-dichlorophenyl)piperidin-1-yl]-2-methylprop-1-enyl]-methylamino]methyl]pyridine-4-carboxylate is C#C.COC(=O)c1ccnc(CN(C)/C=C(\C)CN2CCC(c3cc(Cl)cc(Cl)c3)CC2)c1.
What is the InChIKey of acetylene;methyl 2-[[[(E)-3-[4-(3,5-dichlorophenyl)piperidin-1-yl]-2-methylprop-1-enyl]-methylamino]methyl]pyridine-4-carboxylate?
The InChIKey is AZEWOZZJKAMYIX-KLSJZZFUSA-N. The full InChI is InChI=1S/C24H29Cl2N3O2.C2H2/c1-17(14-28(2)16-23-12-19(4-7-27-23)24(30)31-3)15-29-8-5-18(6-9-29)20-10-21(25)13-22(26)11-20;1-2/h4,7,10-14,18H,5-6,8-9,15-16H2,1-3H3;1-2H/b17-14+;.
What are the key properties of acetylene;methyl 2-[[[(E)-3-[4-(3,5-dichlorophenyl)piperidin-1-yl]-2-methylprop-1-enyl]-methylamino]methyl]pyridine-4-carboxylate?
acetylene;methyl 2-[[[(E)-3-[4-(3,5-dichlorophenyl)piperidin-1-yl]-2-methylprop-1-enyl]-methylamino]methyl]pyridine-4-carboxylate has a molecular weight of 488.46 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;methyl 2-[[[(E)-3-[4-(3,5-dichlorophenyl)piperidin-1-yl]-2-methylprop-1-enyl]-methylamino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 145355687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).