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

C21H20N4O4 — CID 6455329

IUPAC4,11-diamino-2-[3-(dimethylamino)propyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCN(C)CCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C21H20N4O4/c1-24(2)8-5-9-25-20(28)14-15(21(25)29)17(23)13-12(16(14)22)18(26)10-6-3-4-7-11(10)19(13)27/h3-4,6-7H,5,8-9,22-23H2,1-2H3
InChIKeyIXKBJZDGNPAGFW-UHFFFAOYSA-N
MW392.42 g/mol
LogP0.38
Rot. Bonds4

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

4,11-diamino-2-[3-(dimethylamino)propyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone (PubChem CID 6455329) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4,11-diamino-2-[3-(dimethylamino)propyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone.

Molecular Properties

Compound Name4,11-diamino-2-[3-(dimethylamino)propyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
PubChem CID6455329
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name4,11-diamino-2-[3-(dimethylamino)propyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
SMILESCN(C)CCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O
InChIInChI=1S/C21H20N4O4/c1-24(2)8-5-9-25-20(28)14-15(21(25)29)17(23)13-12(16(14)22)18(26)10-6-3-4-7-11(10)19(13)27/h3-4,6-7H,5,8-9,22-23H2,1-2H3
InChIKeyIXKBJZDGNPAGFW-UHFFFAOYSA-N
XLogP0.38
TPSA128.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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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Related Compounds

Disperse Blue 60
CID 25530
1,5-Bis(3-(diethylamino)propionamido)anthracene-9,10-dione
CID 10767451
3-(dimethylamino)-N-[4-[3-(dimethylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 146549
N,N-diethyl-1-nitro-9,10-dioxo-9,10-dihydroanthracene-2-carboxamide
CID 610099
2-Cyclohexyl-1,2-dihydro-naphtho[2,3-g]indazole-3,6,11-trione
CID 2847852
1H-Naphth[2,3-f]isoindole-1,3,5,10(2H)-tetrone, 4,11-diamino-2-[3-(2-methoxyethoxy)propyl]-
CID 103086
2-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione
CID 2847380
2-isobutyl-1H-naphtho[2,3-g]indazole-3,6,11(2H)-trione
CID 4357194
3-(diethylamino)-N-[4-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 188686
N-[9,10-dioxo-4-(3-pyrrolidin-1-ylpropanoylamino)anthracen-1-yl]-3-pyrrolidin-1-ylpropanamide
CID 10435599
3-Dimethylamino-N-[5-(3-dimethylamino-propionylamino)-9,10-dioxo-9,10-dihydro-anthracen-1-yl]-propionamide
CID 10550885
3-Dimethylamino-N-[8-(3-dimethylamino-propionylamino)-9,10-dioxo-9,10-dihydro-anthracen-1-yl]-propionamide
CID 10694214

Frequently Asked Questions

What is the IUPAC name of 4,11-diamino-2-[3-(dimethylamino)propyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The IUPAC name of 4,11-diamino-2-[3-(dimethylamino)propyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone (CID 6455329) is 4,11-diamino-2-[3-(dimethylamino)propyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone.
What is the SMILES notation for 4,11-diamino-2-[3-(dimethylamino)propyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The canonical SMILES for 4,11-diamino-2-[3-(dimethylamino)propyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone is CN(C)CCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O.
What is the InChIKey of 4,11-diamino-2-[3-(dimethylamino)propyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
The InChIKey is IXKBJZDGNPAGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-24(2)8-5-9-25-20(28)14-15(21(25)29)17(23)13-12(16(14)22)18(26)10-6-3-4-7-11(10)19(13)27/h3-4,6-7H,5,8-9,22-23H2,1-2H3.
What are the key properties of 4,11-diamino-2-[3-(dimethylamino)propyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?
4,11-diamino-2-[3-(dimethylamino)propyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone has a molecular weight of 392.42 g/mol, XLogP of 0.38, 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-(dimethylamino)propyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone is sourced from PubChem (CID 6455329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).