ethyl 1-[5-[[(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-3-oxo-1H-inden-5-yl]oxy]pentyl]-4-phenylpiperidine-4-carboxylate

C44H50N2O4 — CID 122183697

IUPACethyl 1-[5-[[(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-3-oxo-1H-inden-5-yl]oxy]pentyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCCCCOc2ccc3c(c2)C(=O)/C(=C/c2ccc(CN(C)Cc4ccccc4)cc2)C3)CC1
InChIInChI=1S/C44H50N2O4/c1-3-49-43(48)44(39-15-9-5-10-16-39)23-26-46(27-24-44)25-11-6-12-28-50-40-22-21-37-30-38(42(47)41(37)31-40)29-34-17-19-36(20-18-34)33-45(2)32-35-13-7-4-8-14-35/h4-5,7-10,13-22,29,31H,3,6,11-12,23-28,30,32-33H2,1-2H3/b38-29+
InChIKeyALDRVRZUYXXEDQ-DMFHDPHMSA-N
MW670.89 g/mol
LogP8.29
Rot. Bonds15

About ethyl 1-[5-[[(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-3-oxo-1H-inden-5-yl]oxy]pentyl]-4-phenylpiperidine-4-carboxylate

ethyl 1-[5-[[(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-3-oxo-1H-inden-5-yl]oxy]pentyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 122183697) has the molecular formula C44H50N2O4 and a molecular weight of 670.89 g/mol. Its IUPAC name is ethyl 1-[5-[[(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-3-oxo-1H-inden-5-yl]oxy]pentyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[[(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-3-oxo-1H-inden-5-yl]oxy]pentyl]-4-phenylpiperidine-4-carboxylate
PubChem CID122183697
Molecular FormulaC44H50N2O4
Molecular Weight670.89 g/mol
Exact Mass670.38
IUPAC Nameethyl 1-[5-[[(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-3-oxo-1H-inden-5-yl]oxy]pentyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCCCCOc2ccc3c(c2)C(=O)/C(=C/c2ccc(CN(C)Cc4ccccc4)cc2)C3)CC1
InChIInChI=1S/C44H50N2O4/c1-3-49-43(48)44(39-15-9-5-10-16-39)23-26-46(27-24-44)25-11-6-12-28-50-40-22-21-37-30-38(42(47)41(37)31-40)29-34-17-19-36(20-18-34)33-45(2)32-35-13-7-4-8-14-35/h4-5,7-10,13-22,29,31H,3,6,11-12,23-28,30,32-33H2,1-2H3/b38-29+
InChIKeyALDRVRZUYXXEDQ-DMFHDPHMSA-N
XLogP8.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.89
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-3-oxo-1H-inden-5-yl]oxy]pentyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[[(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-3-oxo-1H-inden-5-yl]oxy]pentyl]-4-phenylpiperidine-4-carboxylate (CID 122183697) is ethyl 1-[5-[[(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-3-oxo-1H-inden-5-yl]oxy]pentyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[[(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-3-oxo-1H-inden-5-yl]oxy]pentyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[[(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-3-oxo-1H-inden-5-yl]oxy]pentyl]-4-phenylpiperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(CCCCCOc2ccc3c(c2)C(=O)/C(=C/c2ccc(CN(C)Cc4ccccc4)cc2)C3)CC1.
What is the InChIKey of ethyl 1-[5-[[(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-3-oxo-1H-inden-5-yl]oxy]pentyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is ALDRVRZUYXXEDQ-DMFHDPHMSA-N. The full InChI is InChI=1S/C44H50N2O4/c1-3-49-43(48)44(39-15-9-5-10-16-39)23-26-46(27-24-44)25-11-6-12-28-50-40-22-21-37-30-38(42(47)41(37)31-40)29-34-17-19-36(20-18-34)33-45(2)32-35-13-7-4-8-14-35/h4-5,7-10,13-22,29,31H,3,6,11-12,23-28,30,32-33H2,1-2H3/b38-29+.
What are the key properties of ethyl 1-[5-[[(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-3-oxo-1H-inden-5-yl]oxy]pentyl]-4-phenylpiperidine-4-carboxylate?
ethyl 1-[5-[[(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-3-oxo-1H-inden-5-yl]oxy]pentyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 670.89 g/mol, XLogP of 8.29, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[[(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-3-oxo-1H-inden-5-yl]oxy]pentyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 122183697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).