2-[(1,6-dimethyl-10,11-dioxonaphtho[1,2-g][1]benzofuran-2-yl)methyl-methylamino]ethyl 2-(3,3-dimethylbutanoylamino)acetate

C30H34N2O6 — CID 118052813

IUPAC2-[(1,6-dimethyl-10,11-dioxonaphtho[1,2-g][1]benzofuran-2-yl)methyl-methylamino]ethyl 2-(3,3-dimethylbutanoylamino)acetate
SMILESCc1c(CN(C)CCOC(=O)CNC(=O)CC(C)(C)C)oc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
InChIInChI=1S/C30H34N2O6/c1-17-8-7-9-20-19(17)10-11-21-26(20)28(36)27(35)25-18(2)22(38-29(21)25)16-32(6)12-13-37-24(34)15-31-23(33)14-30(3,4)5/h7-11H,12-16H2,1-6H3,(H,31,33)
InChIKeyQLDJEKAHHLHZHZ-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.62
Rot. Bonds8

About 2-[(1,6-dimethyl-10,11-dioxonaphtho[1,2-g][1]benzofuran-2-yl)methyl-methylamino]ethyl 2-(3,3-dimethylbutanoylamino)acetate

2-[(1,6-dimethyl-10,11-dioxonaphtho[1,2-g][1]benzofuran-2-yl)methyl-methylamino]ethyl 2-(3,3-dimethylbutanoylamino)acetate (PubChem CID 118052813) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[(1,6-dimethyl-10,11-dioxonaphtho[1,2-g][1]benzofuran-2-yl)methyl-methylamino]ethyl 2-(3,3-dimethylbutanoylamino)acetate.

Molecular Properties

Compound Name2-[(1,6-dimethyl-10,11-dioxonaphtho[1,2-g][1]benzofuran-2-yl)methyl-methylamino]ethyl 2-(3,3-dimethylbutanoylamino)acetate
PubChem CID118052813
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC Name2-[(1,6-dimethyl-10,11-dioxonaphtho[1,2-g][1]benzofuran-2-yl)methyl-methylamino]ethyl 2-(3,3-dimethylbutanoylamino)acetate
SMILESCc1c(CN(C)CCOC(=O)CNC(=O)CC(C)(C)C)oc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
InChIInChI=1S/C30H34N2O6/c1-17-8-7-9-20-19(17)10-11-21-26(20)28(36)27(35)25-18(2)22(38-29(21)25)16-32(6)12-13-37-24(34)15-31-23(33)14-30(3,4)5/h7-11H,12-16H2,1-6H3,(H,31,33)
InChIKeyQLDJEKAHHLHZHZ-UHFFFAOYSA-N
XLogP4.62
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,6-dimethyl-10,11-dioxonaphtho[1,2-g][1]benzofuran-2-yl)methyl-methylamino]ethyl 2-(3,3-dimethylbutanoylamino)acetate?
The IUPAC name of 2-[(1,6-dimethyl-10,11-dioxonaphtho[1,2-g][1]benzofuran-2-yl)methyl-methylamino]ethyl 2-(3,3-dimethylbutanoylamino)acetate (CID 118052813) is 2-[(1,6-dimethyl-10,11-dioxonaphtho[1,2-g][1]benzofuran-2-yl)methyl-methylamino]ethyl 2-(3,3-dimethylbutanoylamino)acetate.
What is the SMILES notation for 2-[(1,6-dimethyl-10,11-dioxonaphtho[1,2-g][1]benzofuran-2-yl)methyl-methylamino]ethyl 2-(3,3-dimethylbutanoylamino)acetate?
The canonical SMILES for 2-[(1,6-dimethyl-10,11-dioxonaphtho[1,2-g][1]benzofuran-2-yl)methyl-methylamino]ethyl 2-(3,3-dimethylbutanoylamino)acetate is Cc1c(CN(C)CCOC(=O)CNC(=O)CC(C)(C)C)oc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12.
What is the InChIKey of 2-[(1,6-dimethyl-10,11-dioxonaphtho[1,2-g][1]benzofuran-2-yl)methyl-methylamino]ethyl 2-(3,3-dimethylbutanoylamino)acetate?
The InChIKey is QLDJEKAHHLHZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-17-8-7-9-20-19(17)10-11-21-26(20)28(36)27(35)25-18(2)22(38-29(21)25)16-32(6)12-13-37-24(34)15-31-23(33)14-30(3,4)5/h7-11H,12-16H2,1-6H3,(H,31,33).
What are the key properties of 2-[(1,6-dimethyl-10,11-dioxonaphtho[1,2-g][1]benzofuran-2-yl)methyl-methylamino]ethyl 2-(3,3-dimethylbutanoylamino)acetate?
2-[(1,6-dimethyl-10,11-dioxonaphtho[1,2-g][1]benzofuran-2-yl)methyl-methylamino]ethyl 2-(3,3-dimethylbutanoylamino)acetate has a molecular weight of 518.61 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,6-dimethyl-10,11-dioxonaphtho[1,2-g][1]benzofuran-2-yl)methyl-methylamino]ethyl 2-(3,3-dimethylbutanoylamino)acetate is sourced from PubChem (CID 118052813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).