2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid

C26H36N2O3 — CID 66987025

IUPAC2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid
SMILESCC(CCCC=C(CNCCN1CCCC1)COc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C26H36N2O3/c1-21(26(29)30)9-2-3-10-22(19-27-15-18-28-16-6-7-17-28)20-31-25-14-8-12-23-11-4-5-13-24(23)25/h4-5,8,10-14,21,27H,2-3,6-7,9,15-20H2,1H3,(H,29,30)
InChIKeyCHBVHZOOLCEEJW-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.72
Rot. Bonds13

About 2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid

2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid (PubChem CID 66987025) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid.

Molecular Properties

Compound Name2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid
PubChem CID66987025
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid
SMILESCC(CCCC=C(CNCCN1CCCC1)COc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C26H36N2O3/c1-21(26(29)30)9-2-3-10-22(19-27-15-18-28-16-6-7-17-28)20-31-25-14-8-12-23-11-4-5-13-24(23)25/h4-5,8,10-14,21,27H,2-3,6-7,9,15-20H2,1H3,(H,29,30)
InChIKeyCHBVHZOOLCEEJW-UHFFFAOYSA-N
XLogP4.72
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid
CID 141170930
8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66987328
7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid
CID 66987273
8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66986973
N-hydroxy-7-(naphthalen-1-yloxymethyl)-8-[(1-propan-2-ylpiperidin-4-yl)amino]oct-6-enamide
CID 74349091
(Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide
CID 87226126
(E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide
CID 87587419
methyl 7-[(1-methoxypropan-2-ylamino)methyl]-8-naphthalen-1-yloxyoct-6-enoate
CID 66987341
1-(4-naphthalen-1-yloxybutyl)azepane
CID 2195259
methane;1-(5-naphthalen-1-yloxypentyl)pyrrolidine
CID 160697643
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-naphthalen-1-yloxyacetamide
CID 39963323
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-piperidin-1-ylprop-1-enyl]benzoate
CID 142687999

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid?
The IUPAC name of 2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid (CID 66987025) is 2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid.
What is the SMILES notation for 2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid?
The canonical SMILES for 2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid is CC(CCCC=C(CNCCN1CCCC1)COc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid?
The InChIKey is CHBVHZOOLCEEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-21(26(29)30)9-2-3-10-22(19-27-15-18-28-16-6-7-17-28)20-31-25-14-8-12-23-11-4-5-13-24(23)25/h4-5,8,10-14,21,27H,2-3,6-7,9,15-20H2,1H3,(H,29,30).
What are the key properties of 2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid?
2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid has a molecular weight of 424.59 g/mol, XLogP of 4.72, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid is sourced from PubChem (CID 66987025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).