2-[3-[3-(6,7-dimethoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-6,7-dimethoxy-4,4-dimethylisoquinoline-1,3-dione

C32H41N3O8 — CID 21428614

IUPAC2-[3-[3-(6,7-dimethoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-6,7-dimethoxy-4,4-dimethylisoquinoline-1,3-dione
SMILESCOc1cc2c(cc1OC)C(C)(C)C(=O)N(CCCNCCCN1C(=O)c3cc(OC)c(OC)cc3C(C)(C)C1=O)C2=O
InChIInChI=1S/C32H41N3O8/c1-31(2)21-17-25(42-7)23(40-5)15-19(21)27(36)34(29(31)38)13-9-11-33-12-10-14-35-28(37)20-16-24(41-6)26(43-8)18-22(20)32(3,4)30(35)39/h15-18,33H,9-14H2,1-8H3
InChIKeyRWYUXGKEQIXTEM-UHFFFAOYSA-N
MW595.69 g/mol
LogP3.31
Rot. Bonds12

About 2-[3-[3-(6,7-dimethoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-6,7-dimethoxy-4,4-dimethylisoquinoline-1,3-dione

2-[3-[3-(6,7-dimethoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-6,7-dimethoxy-4,4-dimethylisoquinoline-1,3-dione (PubChem CID 21428614) has the molecular formula C32H41N3O8 and a molecular weight of 595.69 g/mol. Its IUPAC name is 2-[3-[3-(6,7-dimethoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-6,7-dimethoxy-4,4-dimethylisoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-(6,7-dimethoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-6,7-dimethoxy-4,4-dimethylisoquinoline-1,3-dione
PubChem CID21428614
Molecular FormulaC32H41N3O8
Molecular Weight595.69 g/mol
Exact Mass595.29
IUPAC Name2-[3-[3-(6,7-dimethoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-6,7-dimethoxy-4,4-dimethylisoquinoline-1,3-dione
SMILESCOc1cc2c(cc1OC)C(C)(C)C(=O)N(CCCNCCCN1C(=O)c3cc(OC)c(OC)cc3C(C)(C)C1=O)C2=O
InChIInChI=1S/C32H41N3O8/c1-31(2)21-17-25(42-7)23(40-5)15-19(21)27(36)34(29(31)38)13-9-11-33-12-10-14-35-28(37)20-16-24(41-6)26(43-8)18-22(20)32(3,4)30(35)39/h15-18,33H,9-14H2,1-8H3
InChIKeyRWYUXGKEQIXTEM-UHFFFAOYSA-N
XLogP3.31
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.69
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-[3-[3-(6,7-dimethoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-6,7-dimethoxy-4,4-dimethylisoquinoline-1,3-dione?
The IUPAC name of 2-[3-[3-(6,7-dimethoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-6,7-dimethoxy-4,4-dimethylisoquinoline-1,3-dione (CID 21428614) is 2-[3-[3-(6,7-dimethoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-6,7-dimethoxy-4,4-dimethylisoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-[3-(6,7-dimethoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-6,7-dimethoxy-4,4-dimethylisoquinoline-1,3-dione?
The canonical SMILES for 2-[3-[3-(6,7-dimethoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-6,7-dimethoxy-4,4-dimethylisoquinoline-1,3-dione is COc1cc2c(cc1OC)C(C)(C)C(=O)N(CCCNCCCN1C(=O)c3cc(OC)c(OC)cc3C(C)(C)C1=O)C2=O.
What is the InChIKey of 2-[3-[3-(6,7-dimethoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-6,7-dimethoxy-4,4-dimethylisoquinoline-1,3-dione?
The InChIKey is RWYUXGKEQIXTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O8/c1-31(2)21-17-25(42-7)23(40-5)15-19(21)27(36)34(29(31)38)13-9-11-33-12-10-14-35-28(37)20-16-24(41-6)26(43-8)18-22(20)32(3,4)30(35)39/h15-18,33H,9-14H2,1-8H3.
What are the key properties of 2-[3-[3-(6,7-dimethoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-6,7-dimethoxy-4,4-dimethylisoquinoline-1,3-dione?
2-[3-[3-(6,7-dimethoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-6,7-dimethoxy-4,4-dimethylisoquinoline-1,3-dione has a molecular weight of 595.69 g/mol, XLogP of 3.31, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(6,7-dimethoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-6,7-dimethoxy-4,4-dimethylisoquinoline-1,3-dione is sourced from PubChem (CID 21428614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).