8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid

C26H34N2O4 — CID 66987328

IUPAC8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
SMILESCCN1CCC(NC(=O)C(=CCCCC(C)C(=O)O)COc2cccc3ccccc23)C1
InChIInChI=1S/C26H34N2O4/c1-3-28-16-15-22(17-28)27-25(29)21(11-5-4-9-19(2)26(30)31)18-32-24-14-8-12-20-10-6-7-13-23(20)24/h6-8,10-14,19,22H,3-5,9,15-18H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyDDRQAFFSNLZSCI-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.25
Rot. Bonds11

About 8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid

8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid (PubChem CID 66987328) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid.

Molecular Properties

Compound Name8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
PubChem CID66987328
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
SMILESCCN1CCC(NC(=O)C(=CCCCC(C)C(=O)O)COc2cccc3ccccc23)C1
InChIInChI=1S/C26H34N2O4/c1-3-28-16-15-22(17-28)27-25(29)21(11-5-4-9-19(2)26(30)31)18-32-24-14-8-12-20-10-6-7-13-23(20)24/h6-8,10-14,19,22H,3-5,9,15-18H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyDDRQAFFSNLZSCI-UHFFFAOYSA-N
XLogP4.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(E)-8-[(1-ethylpyrrolidin-3-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66987194
(E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide
CID 141170921
N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide
CID 90937867
methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987282
N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 74348945
(E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225890
8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66986973
2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid
CID 66987025
methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987647
methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987722
3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid
CID 87452619
(E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 87225825

Frequently Asked Questions

What is the IUPAC name of 8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid?
The IUPAC name of 8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid (CID 66987328) is 8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid.
What is the SMILES notation for 8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid?
The canonical SMILES for 8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid is CCN1CCC(NC(=O)C(=CCCCC(C)C(=O)O)COc2cccc3ccccc23)C1.
What is the InChIKey of 8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid?
The InChIKey is DDRQAFFSNLZSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-3-28-16-15-22(17-28)27-25(29)21(11-5-4-9-19(2)26(30)31)18-32-24-14-8-12-20-10-6-7-13-23(20)24/h6-8,10-14,19,22H,3-5,9,15-18H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid?
8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid has a molecular weight of 438.57 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid is sourced from PubChem (CID 66987328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).