4,11-diamino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone

C22H21N3O5 — CID 20834283

IUPAC4,11-diamino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCCCOCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C22H21N3O5/c1-2-9-30-10-5-8-25-21(28)15-16(22(25)29)18(24)14-13(17(15)23)19(26)11-6-3-4-7-12(11)20(14)27/h3-4,6-7H,2,5,8-10,23-24H2,1H3
InChIKeyJKJSLFSWENXQTR-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.25
Rot. Bonds6

About 4,11-diamino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone

4,11-diamino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone (PubChem CID 20834283) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4,11-diamino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone.

Molecular Properties

Compound Name4,11-diamino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone
PubChem CID20834283
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name4,11-diamino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCCCOCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C22H21N3O5/c1-2-9-30-10-5-8-25-21(28)15-16(22(25)29)18(24)14-13(17(15)23)19(26)11-6-3-4-7-12(11)20(14)27/h3-4,6-7H,2,5,8-10,23-24H2,1H3
InChIKeyJKJSLFSWENXQTR-UHFFFAOYSA-N
XLogP1.25
TPSA134.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4,11-diamino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone 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 4,11-diamino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The IUPAC name of 4,11-diamino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone (CID 20834283) is 4,11-diamino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone.
What is the SMILES notation for 4,11-diamino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The canonical SMILES for 4,11-diamino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone is CCCOCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O.
What is the InChIKey of 4,11-diamino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The InChIKey is JKJSLFSWENXQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-2-9-30-10-5-8-25-21(28)15-16(22(25)29)18(24)14-13(17(15)23)19(26)11-6-3-4-7-12(11)20(14)27/h3-4,6-7H,2,5,8-10,23-24H2,1H3.
What are the key properties of 4,11-diamino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
4,11-diamino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone has a molecular weight of 407.43 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-diamino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone is sourced from PubChem (CID 20834283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).