2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-(3-piperidin-1-ylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C31H35N3O5 — CID 90240505

About 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-(3-piperidin-1-ylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-(3-piperidin-1-ylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 90240505) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-(3-piperidin-1-ylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

• Compound Name: 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-(3-piperidin-1-ylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• PubChem CID: 90240505
• Molecular Formula: C31H35N3O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-(3-piperidin-1-ylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• SMILES: O=c1nc(OC(C2=CC=CCC2)C2=COC=CO2)cc2n1CCc1cc(OCCCN3CCCCC3)ccc1-2
• InChI: InChI=1S/C31H35N3O5/c35-31-32-29(39-30(23-8-3-1-4-9-23)28-22-36-18-19-38-28)21-27-26-11-10-25(20-24(26)12-16-34(27)31)37-17-7-15-33-13-5-2-6-14-33/h1,3,8,10-11,18-22,30H,2,4-7,9,12-17H2
• InChIKey: LXQPPYJZTGOACR-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 75.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-(3-piperidin-1-ylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The IUPAC name of 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-(3-piperidin-1-ylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 90240505) is 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-(3-piperidin-1-ylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

What is the SMILES notation for 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-(3-piperidin-1-ylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The canonical SMILES for 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-(3-piperidin-1-ylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OC(C2=CC=CCC2)C2=COC=CO2)cc2n1CCc1cc(OCCCN3CCCCC3)ccc1-2.

What is the InChIKey of 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-(3-piperidin-1-ylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The InChIKey is LXQPPYJZTGOACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5/c35-31-32-29(39-30(23-8-3-1-4-9-23)28-22-36-18-19-38-28)21-27-26-11-10-25(20-24(26)12-16-34(27)31)37-17-7-15-33-13-5-2-6-14-33/h1,3,8,10-11,18-22,30H,2,4-7,9,12-17H2.

What are the key properties of 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-(3-piperidin-1-ylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-(3-piperidin-1-ylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 529.64 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]-9-(3-piperidin-1-ylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 90240505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).