1-[[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]amino]-5-[2-(dimethylamino)ethylamino]-4,8-dihydroxyanthracene-9,10-dione

C28H40N4O5 — CID 129189561

IUPAC1-[[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]amino]-5-[2-(dimethylamino)ethylamino]-4,8-dihydroxyanthracene-9,10-dione
SMILESCN(C)CCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NC(C)(C)CCOC(C)(C)CCN)c1C2=O
InChIInChI=1S/C28H40N4O5/c1-27(2,12-16-37-28(3,4)11-13-29)31-18-8-10-20(34)24-22(18)26(36)23-19(33)9-7-17(21(23)25(24)35)30-14-15-32(5)6/h7-10,30-31,33-34H,11-16,29H2,1-6H3
InChIKeyQDKFOYAYMLIUFN-UHFFFAOYSA-N
MW512.65 g/mol
LogP3.57
Rot. Bonds12

About 1-[[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]amino]-5-[2-(dimethylamino)ethylamino]-4,8-dihydroxyanthracene-9,10-dione

1-[[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]amino]-5-[2-(dimethylamino)ethylamino]-4,8-dihydroxyanthracene-9,10-dione (PubChem CID 129189561) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is 1-[[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]amino]-5-[2-(dimethylamino)ethylamino]-4,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-[[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]amino]-5-[2-(dimethylamino)ethylamino]-4,8-dihydroxyanthracene-9,10-dione
PubChem CID129189561
Molecular FormulaC28H40N4O5
Molecular Weight512.65 g/mol
Exact Mass512.30
IUPAC Name1-[[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]amino]-5-[2-(dimethylamino)ethylamino]-4,8-dihydroxyanthracene-9,10-dione
SMILESCN(C)CCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NC(C)(C)CCOC(C)(C)CCN)c1C2=O
InChIInChI=1S/C28H40N4O5/c1-27(2,12-16-37-28(3,4)11-13-29)31-18-8-10-20(34)24-22(18)26(36)23-19(33)9-7-17(21(23)25(24)35)30-14-15-32(5)6/h7-10,30-31,33-34H,11-16,29H2,1-6H3
InChIKeyQDKFOYAYMLIUFN-UHFFFAOYSA-N
XLogP3.57
TPSA137.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]amino]-5-[2-(dimethylamino)ethylamino]-4,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 1-[[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]amino]-5-[2-(dimethylamino)ethylamino]-4,8-dihydroxyanthracene-9,10-dione (CID 129189561) is 1-[[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]amino]-5-[2-(dimethylamino)ethylamino]-4,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 1-[[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]amino]-5-[2-(dimethylamino)ethylamino]-4,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 1-[[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]amino]-5-[2-(dimethylamino)ethylamino]-4,8-dihydroxyanthracene-9,10-dione is CN(C)CCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NC(C)(C)CCOC(C)(C)CCN)c1C2=O.
What is the InChIKey of 1-[[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]amino]-5-[2-(dimethylamino)ethylamino]-4,8-dihydroxyanthracene-9,10-dione?
The InChIKey is QDKFOYAYMLIUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5/c1-27(2,12-16-37-28(3,4)11-13-29)31-18-8-10-20(34)24-22(18)26(36)23-19(33)9-7-17(21(23)25(24)35)30-14-15-32(5)6/h7-10,30-31,33-34H,11-16,29H2,1-6H3.
What are the key properties of 1-[[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]amino]-5-[2-(dimethylamino)ethylamino]-4,8-dihydroxyanthracene-9,10-dione?
1-[[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]amino]-5-[2-(dimethylamino)ethylamino]-4,8-dihydroxyanthracene-9,10-dione has a molecular weight of 512.65 g/mol, XLogP of 3.57, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]amino]-5-[2-(dimethylamino)ethylamino]-4,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 129189561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).