11-chloro-8,9-dimethoxy-5-(3-morpholin-4-ylpropyl)isoquinolino[4,3-c]quinolin-6-one

C25H26ClN3O4 — CID 46866702

IUPAC11-chloro-8,9-dimethoxy-5-(3-morpholin-4-ylpropyl)isoquinolino[4,3-c]quinolin-6-one
SMILESCOc1cc2c(=O)n(CCCN3CCOCC3)c3c4ccccc4nc(Cl)c3c2cc1OC
InChIInChI=1S/C25H26ClN3O4/c1-31-20-14-17-18(15-21(20)32-2)25(30)29(9-5-8-28-10-12-33-13-11-28)23-16-6-3-4-7-19(16)27-24(26)22(17)23/h3-4,6-7,14-15H,5,8-13H2,1-2H3
InChIKeyZSAYKWXYWDLZML-UHFFFAOYSA-N
MW467.95 g/mol
LogP4.10
Rot. Bonds6

About 11-chloro-8,9-dimethoxy-5-(3-morpholin-4-ylpropyl)isoquinolino[4,3-c]quinolin-6-one

11-chloro-8,9-dimethoxy-5-(3-morpholin-4-ylpropyl)isoquinolino[4,3-c]quinolin-6-one (PubChem CID 46866702) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 11-chloro-8,9-dimethoxy-5-(3-morpholin-4-ylpropyl)isoquinolino[4,3-c]quinolin-6-one.

Molecular Properties

Compound Name11-chloro-8,9-dimethoxy-5-(3-morpholin-4-ylpropyl)isoquinolino[4,3-c]quinolin-6-one
PubChem CID46866702
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Name11-chloro-8,9-dimethoxy-5-(3-morpholin-4-ylpropyl)isoquinolino[4,3-c]quinolin-6-one
SMILESCOc1cc2c(=O)n(CCCN3CCOCC3)c3c4ccccc4nc(Cl)c3c2cc1OC
InChIInChI=1S/C25H26ClN3O4/c1-31-20-14-17-18(15-21(20)32-2)25(30)29(9-5-8-28-10-12-33-13-11-28)23-16-6-3-4-7-19(16)27-24(26)22(17)23/h3-4,6-7,14-15H,5,8-13H2,1-2H3
InChIKeyZSAYKWXYWDLZML-UHFFFAOYSA-N
XLogP4.10
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-8,9-dimethoxy-5-(3-morpholin-4-ylpropyl)isoquinolino[4,3-c]quinolin-6-one?
The IUPAC name of 11-chloro-8,9-dimethoxy-5-(3-morpholin-4-ylpropyl)isoquinolino[4,3-c]quinolin-6-one (CID 46866702) is 11-chloro-8,9-dimethoxy-5-(3-morpholin-4-ylpropyl)isoquinolino[4,3-c]quinolin-6-one.
What is the SMILES notation for 11-chloro-8,9-dimethoxy-5-(3-morpholin-4-ylpropyl)isoquinolino[4,3-c]quinolin-6-one?
The canonical SMILES for 11-chloro-8,9-dimethoxy-5-(3-morpholin-4-ylpropyl)isoquinolino[4,3-c]quinolin-6-one is COc1cc2c(=O)n(CCCN3CCOCC3)c3c4ccccc4nc(Cl)c3c2cc1OC.
What is the InChIKey of 11-chloro-8,9-dimethoxy-5-(3-morpholin-4-ylpropyl)isoquinolino[4,3-c]quinolin-6-one?
The InChIKey is ZSAYKWXYWDLZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-31-20-14-17-18(15-21(20)32-2)25(30)29(9-5-8-28-10-12-33-13-11-28)23-16-6-3-4-7-19(16)27-24(26)22(17)23/h3-4,6-7,14-15H,5,8-13H2,1-2H3.
What are the key properties of 11-chloro-8,9-dimethoxy-5-(3-morpholin-4-ylpropyl)isoquinolino[4,3-c]quinolin-6-one?
11-chloro-8,9-dimethoxy-5-(3-morpholin-4-ylpropyl)isoquinolino[4,3-c]quinolin-6-one has a molecular weight of 467.95 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-8,9-dimethoxy-5-(3-morpholin-4-ylpropyl)isoquinolino[4,3-c]quinolin-6-one is sourced from PubChem (CID 46866702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).