5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-2-nitroisoquinolino[4,3-c]quinolin-6-one

C22H22N4O5 — CID 10432352

IUPAC5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-2-nitroisoquinolino[4,3-c]quinolin-6-one
SMILESCOc1cc2c(=O)n(CCN(C)C)c3c4ccc([N+](=O)[O-])cc4ncc3c2cc1OC
InChIInChI=1S/C22H22N4O5/c1-24(2)7-8-25-21-14-6-5-13(26(28)29)9-18(14)23-12-17(21)15-10-19(30-3)20(31-4)11-16(15)22(25)27/h5-6,9-12H,7-8H2,1-4H3
InChIKeyJQMQTPWJWDDUOC-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.19
Rot. Bonds6

About 5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-2-nitroisoquinolino[4,3-c]quinolin-6-one

5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-2-nitroisoquinolino[4,3-c]quinolin-6-one (PubChem CID 10432352) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-2-nitroisoquinolino[4,3-c]quinolin-6-one.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-2-nitroisoquinolino[4,3-c]quinolin-6-one
PubChem CID10432352
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-2-nitroisoquinolino[4,3-c]quinolin-6-one
SMILESCOc1cc2c(=O)n(CCN(C)C)c3c4ccc([N+](=O)[O-])cc4ncc3c2cc1OC
InChIInChI=1S/C22H22N4O5/c1-24(2)7-8-25-21-14-6-5-13(26(28)29)9-18(14)23-12-17(21)15-10-19(30-3)20(31-4)11-16(15)22(25)27/h5-6,9-12H,7-8H2,1-4H3
InChIKeyJQMQTPWJWDDUOC-UHFFFAOYSA-N
XLogP3.19
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-2-nitroisoquinolino[4,3-c]quinolin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-2-nitroisoquinolino[4,3-c]quinolin-6-one?
The IUPAC name of 5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-2-nitroisoquinolino[4,3-c]quinolin-6-one (CID 10432352) is 5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-2-nitroisoquinolino[4,3-c]quinolin-6-one.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-2-nitroisoquinolino[4,3-c]quinolin-6-one?
The canonical SMILES for 5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-2-nitroisoquinolino[4,3-c]quinolin-6-one is COc1cc2c(=O)n(CCN(C)C)c3c4ccc([N+](=O)[O-])cc4ncc3c2cc1OC.
What is the InChIKey of 5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-2-nitroisoquinolino[4,3-c]quinolin-6-one?
The InChIKey is JQMQTPWJWDDUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-24(2)7-8-25-21-14-6-5-13(26(28)29)9-18(14)23-12-17(21)15-10-19(30-3)20(31-4)11-16(15)22(25)27/h5-6,9-12H,7-8H2,1-4H3.
What are the key properties of 5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-2-nitroisoquinolino[4,3-c]quinolin-6-one?
5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-2-nitroisoquinolino[4,3-c]quinolin-6-one has a molecular weight of 422.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl]-8,9-dimethoxy-2-nitroisoquinolino[4,3-c]quinolin-6-one is sourced from PubChem (CID 10432352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).