4-[3-[2-(diethylamino)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid

C27H34N2O10 — CID 3053384

IUPAC4-[3-[2-(diethylamino)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCOc1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H26N2O3.C6H8O7/c1-3-22(4-2)10-11-26-17-7-5-6-16(13-17)23-20(24)18-14-8-9-15(12-14)19(18)21(23)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9,13-15,18-19H,3-4,10-12H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCRDNYTWNVNFGBQ-UHFFFAOYSA-N
MW546.57 g/mol
LogP1.47
Rot. Bonds12

About 4-[3-[2-(diethylamino)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid

4-[3-[2-(diethylamino)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 3053384) has the molecular formula C27H34N2O10 and a molecular weight of 546.57 g/mol. Its IUPAC name is 4-[3-[2-(diethylamino)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-[3-[2-(diethylamino)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID3053384
Molecular FormulaC27H34N2O10
Molecular Weight546.57 g/mol
Exact Mass546.22
IUPAC Name4-[3-[2-(diethylamino)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCOc1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H26N2O3.C6H8O7/c1-3-22(4-2)10-11-26-17-7-5-6-16(13-17)23-20(24)18-14-8-9-15(12-14)19(18)21(23)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9,13-15,18-19H,3-4,10-12H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCRDNYTWNVNFGBQ-UHFFFAOYSA-N
XLogP1.47
TPSA181.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(diethylamino)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-[3-[2-(diethylamino)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 3053384) is 4-[3-[2-(diethylamino)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-[3-[2-(diethylamino)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-[3-[2-(diethylamino)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)CCOc1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 4-[3-[2-(diethylamino)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is CRDNYTWNVNFGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.C6H8O7/c1-3-22(4-2)10-11-26-17-7-5-6-16(13-17)23-20(24)18-14-8-9-15(12-14)19(18)21(23)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9,13-15,18-19H,3-4,10-12H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 4-[3-[2-(diethylamino)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?
4-[3-[2-(diethylamino)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 546.57 g/mol, XLogP of 1.47, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(diethylamino)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 3053384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).