4-hydroxy-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)piperidine-1-carboxylic acid

C23H27NO6 — CID 175472083

IUPAC4-hydroxy-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)piperidine-1-carboxylic acid
SMILESC=CCCCOc1ccc2c(C(=O)OC)ccc(C3CC(O)CCN3C(=O)O)c2c1
InChIInChI=1S/C23H27NO6/c1-3-4-5-12-30-16-6-7-17-19(22(26)29-2)9-8-18(20(17)14-16)21-13-15(25)10-11-24(21)23(27)28/h3,6-9,14-15,21,25H,1,4-5,10-13H2,2H3,(H,27,28)
InChIKeyHHZNMZPCFJVGHO-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.15
Rot. Bonds7

About 4-hydroxy-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)piperidine-1-carboxylic acid

4-hydroxy-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)piperidine-1-carboxylic acid (PubChem CID 175472083) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-hydroxy-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)piperidine-1-carboxylic acid
PubChem CID175472083
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name4-hydroxy-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)piperidine-1-carboxylic acid
SMILESC=CCCCOc1ccc2c(C(=O)OC)ccc(C3CC(O)CCN3C(=O)O)c2c1
InChIInChI=1S/C23H27NO6/c1-3-4-5-12-30-16-6-7-17-19(22(26)29-2)9-8-18(20(17)14-16)21-13-15(25)10-11-24(21)23(27)28/h3,6-9,14-15,21,25H,1,4-5,10-13H2,2H3,(H,27,28)
InChIKeyHHZNMZPCFJVGHO-UHFFFAOYSA-N
XLogP4.15
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-hydroxy-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)piperidine-1-carboxylic acid (CID 175472083) is 4-hydroxy-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)piperidine-1-carboxylic acid is C=CCCCOc1ccc2c(C(=O)OC)ccc(C3CC(O)CCN3C(=O)O)c2c1.
What is the InChIKey of 4-hydroxy-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)piperidine-1-carboxylic acid?
The InChIKey is HHZNMZPCFJVGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-3-4-5-12-30-16-6-7-17-19(22(26)29-2)9-8-18(20(17)14-16)21-13-15(25)10-11-24(21)23(27)28/h3,6-9,14-15,21,25H,1,4-5,10-13H2,2H3,(H,27,28).
What are the key properties of 4-hydroxy-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)piperidine-1-carboxylic acid?
4-hydroxy-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)piperidine-1-carboxylic acid has a molecular weight of 413.47 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 175472083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).