1-[5-acetyl-6-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2-methyl-4-(3-nitrophenyl)-3-pyridinyl]ethanone;but-2-enedioic acid

C41H43N3O8 — CID 77362209

IUPAC1-[5-acetyl-6-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2-methyl-4-(3-nitrophenyl)-3-pyridinyl]ethanone;but-2-enedioic acid
SMILESCC(=O)c1c(C)nc(CCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c(C(C)=O)c1-c1cccc([N+](=O)[O-])c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C37H39N3O4.C4H4O4/c1-26-34(27(2)41)36(29-13-12-18-32(25-29)40(43)44)35(28(3)42)33(38-26)19-10-11-22-39-23-20-37(21-24-39,30-14-6-4-7-15-30)31-16-8-5-9-17-31;5-3(6)1-2-4(7)8/h4-9,12-18,25H,10-11,19-24H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXRAQKWITLTVVNX-UHFFFAOYSA-N
MW705.81 g/mol
LogP7.49
Rot. Bonds13

About 1-[5-acetyl-6-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2-methyl-4-(3-nitrophenyl)-3-pyridinyl]ethanone;but-2-enedioic acid

1-[5-acetyl-6-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2-methyl-4-(3-nitrophenyl)-3-pyridinyl]ethanone;but-2-enedioic acid (PubChem CID 77362209) has the molecular formula C41H43N3O8 and a molecular weight of 705.81 g/mol. Its IUPAC name is 1-[5-acetyl-6-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2-methyl-4-(3-nitrophenyl)-3-pyridinyl]ethanone;but-2-enedioic acid.

Molecular Properties

Compound Name1-[5-acetyl-6-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2-methyl-4-(3-nitrophenyl)-3-pyridinyl]ethanone;but-2-enedioic acid
PubChem CID77362209
Molecular FormulaC41H43N3O8
Molecular Weight705.81 g/mol
Exact Mass705.31
IUPAC Name1-[5-acetyl-6-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2-methyl-4-(3-nitrophenyl)-3-pyridinyl]ethanone;but-2-enedioic acid
SMILESCC(=O)c1c(C)nc(CCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c(C(C)=O)c1-c1cccc([N+](=O)[O-])c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C37H39N3O4.C4H4O4/c1-26-34(27(2)41)36(29-13-12-18-32(25-29)40(43)44)35(28(3)42)33(38-26)19-10-11-22-39-23-20-37(21-24-39,30-14-6-4-7-15-30)31-16-8-5-9-17-31;5-3(6)1-2-4(7)8/h4-9,12-18,25H,10-11,19-24H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXRAQKWITLTVVNX-UHFFFAOYSA-N
XLogP7.49
TPSA168.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.81
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-acetyl-6-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2-methyl-4-(3-nitrophenyl)-3-pyridinyl]ethanone;but-2-enedioic acid?
The IUPAC name of 1-[5-acetyl-6-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2-methyl-4-(3-nitrophenyl)-3-pyridinyl]ethanone;but-2-enedioic acid (CID 77362209) is 1-[5-acetyl-6-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2-methyl-4-(3-nitrophenyl)-3-pyridinyl]ethanone;but-2-enedioic acid.
What is the SMILES notation for 1-[5-acetyl-6-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2-methyl-4-(3-nitrophenyl)-3-pyridinyl]ethanone;but-2-enedioic acid?
The canonical SMILES for 1-[5-acetyl-6-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2-methyl-4-(3-nitrophenyl)-3-pyridinyl]ethanone;but-2-enedioic acid is CC(=O)c1c(C)nc(CCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c(C(C)=O)c1-c1cccc([N+](=O)[O-])c1.O=C(O)C=CC(=O)O.
What is the InChIKey of 1-[5-acetyl-6-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2-methyl-4-(3-nitrophenyl)-3-pyridinyl]ethanone;but-2-enedioic acid?
The InChIKey is XRAQKWITLTVVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O4.C4H4O4/c1-26-34(27(2)41)36(29-13-12-18-32(25-29)40(43)44)35(28(3)42)33(38-26)19-10-11-22-39-23-20-37(21-24-39,30-14-6-4-7-15-30)31-16-8-5-9-17-31;5-3(6)1-2-4(7)8/h4-9,12-18,25H,10-11,19-24H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 1-[5-acetyl-6-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2-methyl-4-(3-nitrophenyl)-3-pyridinyl]ethanone;but-2-enedioic acid?
1-[5-acetyl-6-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2-methyl-4-(3-nitrophenyl)-3-pyridinyl]ethanone;but-2-enedioic acid has a molecular weight of 705.81 g/mol, XLogP of 7.49, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-acetyl-6-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2-methyl-4-(3-nitrophenyl)-3-pyridinyl]ethanone;but-2-enedioic acid is sourced from PubChem (CID 77362209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).