7-methoxy-4,4-dimethyl-2-[3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propyl]isoquinoline-1,3-dione

C26H34N2O6 — CID 21438357

IUPAC7-methoxy-4,4-dimethyl-2-[3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propyl]isoquinoline-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)N(CCCNCCc1cc(OC)c(OC)c(OC)c1)C(=O)C2(C)C
InChIInChI=1S/C26H34N2O6/c1-26(2)20-9-8-18(31-3)16-19(20)24(29)28(25(26)30)13-7-11-27-12-10-17-14-21(32-4)23(34-6)22(15-17)33-5/h8-9,14-16,27H,7,10-13H2,1-6H3
InChIKeyXBQZQMASFDFJGG-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.20
Rot. Bonds11

About 7-methoxy-4,4-dimethyl-2-[3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propyl]isoquinoline-1,3-dione

7-methoxy-4,4-dimethyl-2-[3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propyl]isoquinoline-1,3-dione (PubChem CID 21438357) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is 7-methoxy-4,4-dimethyl-2-[3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propyl]isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-methoxy-4,4-dimethyl-2-[3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propyl]isoquinoline-1,3-dione
PubChem CID21438357
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name7-methoxy-4,4-dimethyl-2-[3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propyl]isoquinoline-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)N(CCCNCCc1cc(OC)c(OC)c(OC)c1)C(=O)C2(C)C
InChIInChI=1S/C26H34N2O6/c1-26(2)20-9-8-18(31-3)16-19(20)24(29)28(25(26)30)13-7-11-27-12-10-17-14-21(32-4)23(34-6)22(15-17)33-5/h8-9,14-16,27H,7,10-13H2,1-6H3
InChIKeyXBQZQMASFDFJGG-UHFFFAOYSA-N
XLogP3.20
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4,4-dimethyl-2-[3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propyl]isoquinoline-1,3-dione?
The IUPAC name of 7-methoxy-4,4-dimethyl-2-[3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propyl]isoquinoline-1,3-dione (CID 21438357) is 7-methoxy-4,4-dimethyl-2-[3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propyl]isoquinoline-1,3-dione.
What is the SMILES notation for 7-methoxy-4,4-dimethyl-2-[3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propyl]isoquinoline-1,3-dione?
The canonical SMILES for 7-methoxy-4,4-dimethyl-2-[3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propyl]isoquinoline-1,3-dione is COc1ccc2c(c1)C(=O)N(CCCNCCc1cc(OC)c(OC)c(OC)c1)C(=O)C2(C)C.
What is the InChIKey of 7-methoxy-4,4-dimethyl-2-[3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propyl]isoquinoline-1,3-dione?
The InChIKey is XBQZQMASFDFJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-26(2)20-9-8-18(31-3)16-19(20)24(29)28(25(26)30)13-7-11-27-12-10-17-14-21(32-4)23(34-6)22(15-17)33-5/h8-9,14-16,27H,7,10-13H2,1-6H3.
What are the key properties of 7-methoxy-4,4-dimethyl-2-[3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propyl]isoquinoline-1,3-dione?
7-methoxy-4,4-dimethyl-2-[3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propyl]isoquinoline-1,3-dione has a molecular weight of 470.57 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4,4-dimethyl-2-[3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propyl]isoquinoline-1,3-dione is sourced from PubChem (CID 21438357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).