N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexan-2-yloxy-1-oxoisoquinolin-2-yl)acetamide

C25H28N2O5 — CID 23640023

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexan-2-yloxy-1-oxoisoquinolin-2-yl)acetamide
SMILESCCCCC(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12
InChIInChI=1S/C25H28N2O5/c1-3-4-6-17(2)32-21-8-5-7-20-19(21)11-12-27(25(20)29)16-24(28)26-18-9-10-22-23(15-18)31-14-13-30-22/h5,7-12,15,17H,3-4,6,13-14,16H2,1-2H3,(H,26,28)
InChIKeyCQVDPGHFRMFRQT-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.37
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexan-2-yloxy-1-oxoisoquinolin-2-yl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexan-2-yloxy-1-oxoisoquinolin-2-yl)acetamide (PubChem CID 23640023) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexan-2-yloxy-1-oxoisoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexan-2-yloxy-1-oxoisoquinolin-2-yl)acetamide
PubChem CID23640023
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexan-2-yloxy-1-oxoisoquinolin-2-yl)acetamide
SMILESCCCCC(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12
InChIInChI=1S/C25H28N2O5/c1-3-4-6-17(2)32-21-8-5-7-20-19(21)11-12-27(25(20)29)16-24(28)26-18-9-10-22-23(15-18)31-14-13-30-22/h5,7-12,15,17H,3-4,6,13-14,16H2,1-2H3,(H,26,28)
InChIKeyCQVDPGHFRMFRQT-UHFFFAOYSA-N
XLogP4.37
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexan-2-yloxy-1-oxoisoquinolin-2-yl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexan-2-yloxy-1-oxoisoquinolin-2-yl)acetamide (CID 23640023) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexan-2-yloxy-1-oxoisoquinolin-2-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexan-2-yloxy-1-oxoisoquinolin-2-yl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexan-2-yloxy-1-oxoisoquinolin-2-yl)acetamide is CCCCC(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexan-2-yloxy-1-oxoisoquinolin-2-yl)acetamide?
The InChIKey is CQVDPGHFRMFRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-3-4-6-17(2)32-21-8-5-7-20-19(21)11-12-27(25(20)29)16-24(28)26-18-9-10-22-23(15-18)31-14-13-30-22/h5,7-12,15,17H,3-4,6,13-14,16H2,1-2H3,(H,26,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexan-2-yloxy-1-oxoisoquinolin-2-yl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexan-2-yloxy-1-oxoisoquinolin-2-yl)acetamide has a molecular weight of 436.51 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexan-2-yloxy-1-oxoisoquinolin-2-yl)acetamide is sourced from PubChem (CID 23640023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).