1-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione

C25H23N3O5 — CID 58329469

IUPAC1-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione
SMILESCOc1cccc2c1ncc1c(=O)n(-c3ccc4c(c3)OCCO4)c(=O)n(C3CCCC3)c12
InChIInChI=1S/C25H23N3O5/c1-31-20-8-4-7-17-22(20)26-14-18-23(17)27(15-5-2-3-6-15)25(30)28(24(18)29)16-9-10-19-21(13-16)33-12-11-32-19/h4,7-10,13-15H,2-3,5-6,11-12H2,1H3
InChIKeyFUOSKBKPXMUPKQ-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.60
Rot. Bonds3

About 1-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione

1-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione (PubChem CID 58329469) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione.

Molecular Properties

Compound Name1-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione
PubChem CID58329469
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name1-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione
SMILESCOc1cccc2c1ncc1c(=O)n(-c3ccc4c(c3)OCCO4)c(=O)n(C3CCCC3)c12
InChIInChI=1S/C25H23N3O5/c1-31-20-8-4-7-17-22(20)26-14-18-23(17)27(15-5-2-3-6-15)25(30)28(24(18)29)16-9-10-19-21(13-16)33-12-11-32-19/h4,7-10,13-15H,2-3,5-6,11-12H2,1H3
InChIKeyFUOSKBKPXMUPKQ-UHFFFAOYSA-N
XLogP3.60
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione?
The IUPAC name of 1-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione (CID 58329469) is 1-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione.
What is the SMILES notation for 1-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione?
The canonical SMILES for 1-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione is COc1cccc2c1ncc1c(=O)n(-c3ccc4c(c3)OCCO4)c(=O)n(C3CCCC3)c12.
What is the InChIKey of 1-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione?
The InChIKey is FUOSKBKPXMUPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-31-20-8-4-7-17-22(20)26-14-18-23(17)27(15-5-2-3-6-15)25(30)28(24(18)29)16-9-10-19-21(13-16)33-12-11-32-19/h4,7-10,13-15H,2-3,5-6,11-12H2,1H3.
What are the key properties of 1-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione?
1-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione has a molecular weight of 445.48 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione is sourced from PubChem (CID 58329469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).