bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine

C27H38N2O9 — CID 86737178

IUPACbis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
SMILESCOc1ccc(CN2CCCCC2)c(CN2CCCCC2)c1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H30N2O.2C4H4O4/c1-22-19-9-8-17(15-20-10-4-2-5-11-20)18(14-19)16-21-12-6-3-7-13-21;2*5-3(6)1-2-4(7)8/h8-9,14H,2-7,10-13,15-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyAWSJINLHSRQNAE-SPIKMXEPSA-N
MW534.61 g/mol
LogP3.09
Rot. Bonds9

About bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine

bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine (PubChem CID 86737178) has the molecular formula C27H38N2O9 and a molecular weight of 534.61 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
PubChem CID86737178
Molecular FormulaC27H38N2O9
Molecular Weight534.61 g/mol
Exact Mass534.26
IUPAC Namebis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
SMILESCOc1ccc(CN2CCCCC2)c(CN2CCCCC2)c1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H30N2O.2C4H4O4/c1-22-19-9-8-17(15-20-10-4-2-5-11-20)18(14-19)16-21-12-6-3-7-13-21;2*5-3(6)1-2-4(7)8/h8-9,14H,2-7,10-13,15-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyAWSJINLHSRQNAE-SPIKMXEPSA-N
XLogP3.09
TPSA164.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]ethanone
CID 58236539
[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
CID 65323323
3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 77065371
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine
CID 170868855
3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77065455
1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
CID 22372485
1-[[2-(azepan-1-ylmethyl)-4-methoxyphenyl]methyl]-2-phenylhydrazine
CID 169386122
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
(E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54754558
1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid
CID 70055349

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine?
The IUPAC name of bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine (CID 86737178) is bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine is COc1ccc(CN2CCCCC2)c(CN2CCCCC2)c1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine?
The InChIKey is AWSJINLHSRQNAE-SPIKMXEPSA-N. The full InChI is InChI=1S/C19H30N2O.2C4H4O4/c1-22-19-9-8-17(15-20-10-4-2-5-11-20)18(14-19)16-21-12-6-3-7-13-21;2*5-3(6)1-2-4(7)8/h8-9,14H,2-7,10-13,15-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine?
bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine has a molecular weight of 534.61 g/mol, XLogP of 3.09, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 86737178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).