(2-methyl-4-oxopyran-3-yl) 6-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]hexanoate

C29H33N3O6 — CID 90219547

IUPAC(2-methyl-4-oxopyran-3-yl) 6-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]hexanoate
SMILESCc1occc(=O)c1OC(=O)CCCCCN1C(=O)c2cccc3c(NCCCN(C)C)ccc(c23)C1=O
InChIInChI=1S/C29H33N3O6/c1-19-27(24(33)14-18-37-19)38-25(34)11-5-4-6-17-32-28(35)21-10-7-9-20-23(30-15-8-16-31(2)3)13-12-22(26(20)21)29(32)36/h7,9-10,12-14,18,30H,4-6,8,11,15-17H2,1-3H3
InChIKeyLTFVQWNSWVAROX-UHFFFAOYSA-N
MW519.60 g/mol
LogP4.23
Rot. Bonds12

About (2-methyl-4-oxopyran-3-yl) 6-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]hexanoate

(2-methyl-4-oxopyran-3-yl) 6-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]hexanoate (PubChem CID 90219547) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is (2-methyl-4-oxopyran-3-yl) 6-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]hexanoate.

Molecular Properties

Compound Name(2-methyl-4-oxopyran-3-yl) 6-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]hexanoate
PubChem CID90219547
Molecular FormulaC29H33N3O6
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Name(2-methyl-4-oxopyran-3-yl) 6-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]hexanoate
SMILESCc1occc(=O)c1OC(=O)CCCCCN1C(=O)c2cccc3c(NCCCN(C)C)ccc(c23)C1=O
InChIInChI=1S/C29H33N3O6/c1-19-27(24(33)14-18-37-19)38-25(34)11-5-4-6-17-32-28(35)21-10-7-9-20-23(30-15-8-16-31(2)3)13-12-22(26(20)21)29(32)36/h7,9-10,12-14,18,30H,4-6,8,11,15-17H2,1-3H3
InChIKeyLTFVQWNSWVAROX-UHFFFAOYSA-N
XLogP4.23
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-4-oxopyran-3-yl) 6-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]hexanoate?
The IUPAC name of (2-methyl-4-oxopyran-3-yl) 6-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]hexanoate (CID 90219547) is (2-methyl-4-oxopyran-3-yl) 6-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]hexanoate.
What is the SMILES notation for (2-methyl-4-oxopyran-3-yl) 6-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]hexanoate?
The canonical SMILES for (2-methyl-4-oxopyran-3-yl) 6-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]hexanoate is Cc1occc(=O)c1OC(=O)CCCCCN1C(=O)c2cccc3c(NCCCN(C)C)ccc(c23)C1=O.
What is the InChIKey of (2-methyl-4-oxopyran-3-yl) 6-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]hexanoate?
The InChIKey is LTFVQWNSWVAROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-19-27(24(33)14-18-37-19)38-25(34)11-5-4-6-17-32-28(35)21-10-7-9-20-23(30-15-8-16-31(2)3)13-12-22(26(20)21)29(32)36/h7,9-10,12-14,18,30H,4-6,8,11,15-17H2,1-3H3.
What are the key properties of (2-methyl-4-oxopyran-3-yl) 6-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]hexanoate?
(2-methyl-4-oxopyran-3-yl) 6-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]hexanoate has a molecular weight of 519.60 g/mol, XLogP of 4.23, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxopyran-3-yl) 6-[6-[3-(dimethylamino)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]hexanoate is sourced from PubChem (CID 90219547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).