(E)-but-2-enedioic acid;1-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylcyclopentane-1-carboxamide

C30H43ClN2O6 — CID 13061504

IUPAC(E)-but-2-enedioic acid;1-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylcyclopentane-1-carboxamide
SMILESCN(C(=O)C1(C2(O)CCN(CCc3ccccc3Cl)CC2)CCCC1)C1CCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H39ClN2O2.C4H4O4/c1-28(22-10-3-2-4-11-22)24(30)25(14-7-8-15-25)26(31)16-19-29(20-17-26)18-13-21-9-5-6-12-23(21)27;5-3(6)1-2-4(7)8/h5-6,9,12,22,31H,2-4,7-8,10-11,13-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyALVXYAUKZCKCBS-WLHGVMLRSA-N
MW563.14 g/mol
LogP4.77
Rot. Bonds8

About (E)-but-2-enedioic acid;1-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylcyclopentane-1-carboxamide

(E)-but-2-enedioic acid;1-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylcyclopentane-1-carboxamide (PubChem CID 13061504) has the molecular formula C30H43ClN2O6 and a molecular weight of 563.14 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylcyclopentane-1-carboxamide
PubChem CID13061504
Molecular FormulaC30H43ClN2O6
Molecular Weight563.14 g/mol
Exact Mass562.28
IUPAC Name(E)-but-2-enedioic acid;1-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylcyclopentane-1-carboxamide
SMILESCN(C(=O)C1(C2(O)CCN(CCc3ccccc3Cl)CC2)CCCC1)C1CCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H39ClN2O2.C4H4O4/c1-28(22-10-3-2-4-11-22)24(30)25(14-7-8-15-25)26(31)16-19-29(20-17-26)18-13-21-9-5-6-12-23(21)27;5-3(6)1-2-4(7)8/h5-6,9,12,22,31H,2-4,7-8,10-11,13-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyALVXYAUKZCKCBS-WLHGVMLRSA-N
XLogP4.77
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.14
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylcyclopentane-1-carboxamide?
The IUPAC name of (E)-but-2-enedioic acid;1-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylcyclopentane-1-carboxamide (CID 13061504) is (E)-but-2-enedioic acid;1-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for (E)-but-2-enedioic acid;1-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylcyclopentane-1-carboxamide is CN(C(=O)C1(C2(O)CCN(CCc3ccccc3Cl)CC2)CCCC1)C1CCCCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylcyclopentane-1-carboxamide?
The InChIKey is ALVXYAUKZCKCBS-WLHGVMLRSA-N. The full InChI is InChI=1S/C26H39ClN2O2.C4H4O4/c1-28(22-10-3-2-4-11-22)24(30)25(14-7-8-15-25)26(31)16-19-29(20-17-26)18-13-21-9-5-6-12-23(21)27;5-3(6)1-2-4(7)8/h5-6,9,12,22,31H,2-4,7-8,10-11,13-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylcyclopentane-1-carboxamide?
(E)-but-2-enedioic acid;1-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylcyclopentane-1-carboxamide has a molecular weight of 563.14 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 13061504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).