ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid

C50H70N2O6 — CID 159731859

IUPACethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCCCCCCCOc1cccc2cc(CN3CCC(C(=O)O)CC3)ccc12.CCCCCCCOc1cccc2cc(CN3CCC(C(=O)OCC)CC3)ccc12
InChIInChI=1S/C26H37NO3.C24H33NO3/c1-3-5-6-7-8-18-30-25-11-9-10-23-19-21(12-13-24(23)25)20-27-16-14-22(15-17-27)26(28)29-4-2;1-2-3-4-5-6-16-28-23-9-7-8-21-17-19(10-11-22(21)23)18-25-14-12-20(13-15-25)24(26)27/h9-13,19,22H,3-8,14-18,20H2,1-2H3;7-11,17,20H,2-6,12-16,18H2,1H3,(H,26,27)
InChIKeyNBIGQTKWHJHNLQ-UHFFFAOYSA-N
MW795.12 g/mol
LogP11.45
Rot. Bonds21

About ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid

ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 159731859) has the molecular formula C50H70N2O6 and a molecular weight of 795.12 g/mol. Its IUPAC name is ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID159731859
Molecular FormulaC50H70N2O6
Molecular Weight795.12 g/mol
Exact Mass794.52
IUPAC Nameethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCCCCCCCOc1cccc2cc(CN3CCC(C(=O)O)CC3)ccc12.CCCCCCCOc1cccc2cc(CN3CCC(C(=O)OCC)CC3)ccc12
InChIInChI=1S/C26H37NO3.C24H33NO3/c1-3-5-6-7-8-18-30-25-11-9-10-23-19-21(12-13-24(23)25)20-27-16-14-22(15-17-27)26(28)29-4-2;1-2-3-4-5-6-16-28-23-9-7-8-21-17-19(10-11-22(21)23)18-25-14-12-20(13-15-25)24(26)27/h9-13,19,22H,3-8,14-18,20H2,1-2H3;7-11,17,20H,2-6,12-16,18H2,1H3,(H,26,27)
InChIKeyNBIGQTKWHJHNLQ-UHFFFAOYSA-N
XLogP11.45
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.12
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 158328113
lithium;ethyl 1-[[6-(4-phenylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydroxide
CID 159998730
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122036354
ethyl 1-[[6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118347020
[6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]naphthalen-2-yl]oxidanium
CID 140661185
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 144562321
ethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 90051440
ethyl 1-[[4-(4-butoxyphenyl)sulfonyl-3-methoxyphenyl]methyl]piperidine-4-carboxylate
CID 70083021

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid (CID 159731859) is ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid is CCCCCCCOc1cccc2cc(CN3CCC(C(=O)O)CC3)ccc12.CCCCCCCOc1cccc2cc(CN3CCC(C(=O)OCC)CC3)ccc12.
What is the InChIKey of ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is NBIGQTKWHJHNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO3.C24H33NO3/c1-3-5-6-7-8-18-30-25-11-9-10-23-19-21(12-13-24(23)25)20-27-16-14-22(15-17-27)26(28)29-4-2;1-2-3-4-5-6-16-28-23-9-7-8-21-17-19(10-11-22(21)23)18-25-14-12-20(13-15-25)24(26)27/h9-13,19,22H,3-8,14-18,20H2,1-2H3;7-11,17,20H,2-6,12-16,18H2,1H3,(H,26,27).
What are the key properties of ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid?
ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 795.12 g/mol, XLogP of 11.45, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 159731859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).