9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

C25H27N3O6 — CID 91638242

IUPAC9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3CCOCC3)C21
InChIInChI=1S/C25H27N3O6/c1-32-19-10-9-17-21(22(19)33-2)25(31)28-18-7-4-3-6-16(18)24(30)27(23(17)28)11-5-8-20(29)26-12-14-34-15-13-26/h3-4,6-7,9-10,23H,5,8,11-15H2,1-2H3
InChIKeyHOKXIFMAVDOZQS-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.46
Rot. Bonds6

About 9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione (PubChem CID 91638242) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is 9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione.

Molecular Properties

Compound Name9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
PubChem CID91638242
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3CCOCC3)C21
InChIInChI=1S/C25H27N3O6/c1-32-19-10-9-17-21(22(19)33-2)25(31)28-18-7-4-3-6-16(18)24(30)27(23(17)28)11-5-8-20(29)26-12-14-34-15-13-26/h3-4,6-7,9-10,23H,5,8,11-15H2,1-2H3
InChIKeyHOKXIFMAVDOZQS-UHFFFAOYSA-N
XLogP2.46
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The IUPAC name of 9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione (CID 91638242) is 9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione.
What is the SMILES notation for 9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The canonical SMILES for 9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3CCOCC3)C21.
What is the InChIKey of 9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The InChIKey is HOKXIFMAVDOZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-32-19-10-9-17-21(22(19)33-2)25(31)28-18-7-4-3-6-16(18)24(30)27(23(17)28)11-5-8-20(29)26-12-14-34-15-13-26/h3-4,6-7,9-10,23H,5,8,11-15H2,1-2H3.
What are the key properties of 9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione has a molecular weight of 465.51 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione is sourced from PubChem (CID 91638242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).