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

C20H17N3O5 — CID 25530

IUPAC4,11-diamino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCOCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C20H17N3O5/c1-28-8-4-7-23-19(26)13-14(20(23)27)16(22)12-11(15(13)21)17(24)9-5-2-3-6-10(9)18(12)25/h2-3,5-6H,4,7-8,21-22H2,1H3
InChIKeyWBCXRDHKXHADQF-UHFFFAOYSA-N
MW379.37 g/mol
LogP0.47
Rot. Bonds4

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

4,11-diamino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone (PubChem CID 25530) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 4,11-diamino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone.

Molecular Properties

Compound Name4,11-diamino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone
PubChem CID25530
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name4,11-diamino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCOCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C20H17N3O5/c1-28-8-4-7-23-19(26)13-14(20(23)27)16(22)12-11(15(13)21)17(24)9-5-2-3-6-10(9)18(12)25/h2-3,5-6H,4,7-8,21-22H2,1H3
InChIKeyWBCXRDHKXHADQF-UHFFFAOYSA-N
XLogP0.47
TPSA134.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.47
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,11-diamino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The IUPAC name of 4,11-diamino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone (CID 25530) is 4,11-diamino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone.
What is the SMILES notation for 4,11-diamino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The canonical SMILES for 4,11-diamino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone is COCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O.
What is the InChIKey of 4,11-diamino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The InChIKey is WBCXRDHKXHADQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-28-8-4-7-23-19(26)13-14(20(23)27)16(22)12-11(15(13)21)17(24)9-5-2-3-6-10(9)18(12)25/h2-3,5-6H,4,7-8,21-22H2,1H3.
What are the key properties of 4,11-diamino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
4,11-diamino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone has a molecular weight of 379.37 g/mol, XLogP of 0.47, 4 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-methoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone is sourced from PubChem (CID 25530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).