4-(dimethylamino)-10,12-dihydroxy-4a,5,5a,6,6,7,12a-heptamethyl-1,3,11-trioxo-4,5,11a,12-tetrahydrotetracene-2-carboxamide

C28H38N2O6 — CID 123496705

IUPAC4-(dimethylamino)-10,12-dihydroxy-4a,5,5a,6,6,7,12a-heptamethyl-1,3,11-trioxo-4,5,11a,12-tetrahydrotetracene-2-carboxamide
SMILESCc1ccc(O)c2c1C(C)(C)C1(C)C(C2=O)C(O)C2(C)C(=O)C(C(N)=O)C(=O)C(N(C)C)C2(C)C1C
InChIInChI=1S/C28H38N2O6/c1-12-10-11-14(31)15-17(12)25(3,4)26(5)13(2)27(6)21(30(8)9)20(33)16(24(29)36)22(34)28(27,7)23(35)18(26)19(15)32/h10-11,13,16,18,21,23,31,35H,1-9H3,(H2,29,36)
InChIKeyNHUDVDCYAUZVKT-UHFFFAOYSA-N
MW498.62 g/mol
LogP2.00
Rot. Bonds2

About 4-(dimethylamino)-10,12-dihydroxy-4a,5,5a,6,6,7,12a-heptamethyl-1,3,11-trioxo-4,5,11a,12-tetrahydrotetracene-2-carboxamide

4-(dimethylamino)-10,12-dihydroxy-4a,5,5a,6,6,7,12a-heptamethyl-1,3,11-trioxo-4,5,11a,12-tetrahydrotetracene-2-carboxamide (PubChem CID 123496705) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is 4-(dimethylamino)-10,12-dihydroxy-4a,5,5a,6,6,7,12a-heptamethyl-1,3,11-trioxo-4,5,11a,12-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-10,12-dihydroxy-4a,5,5a,6,6,7,12a-heptamethyl-1,3,11-trioxo-4,5,11a,12-tetrahydrotetracene-2-carboxamide
PubChem CID123496705
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Name4-(dimethylamino)-10,12-dihydroxy-4a,5,5a,6,6,7,12a-heptamethyl-1,3,11-trioxo-4,5,11a,12-tetrahydrotetracene-2-carboxamide
SMILESCc1ccc(O)c2c1C(C)(C)C1(C)C(C2=O)C(O)C2(C)C(=O)C(C(N)=O)C(=O)C(N(C)C)C2(C)C1C
InChIInChI=1S/C28H38N2O6/c1-12-10-11-14(31)15-17(12)25(3,4)26(5)13(2)27(6)21(30(8)9)20(33)16(24(29)36)22(34)28(27,7)23(35)18(26)19(15)32/h10-11,13,16,18,21,23,31,35H,1-9H3,(H2,29,36)
InChIKeyNHUDVDCYAUZVKT-UHFFFAOYSA-N
XLogP2.00
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91437538
(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91131244
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-cyclopentyl-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90779208
(4R,4aS,5R,5aS,6S,12aR)-7-amino-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91511859
5-(dimethylamino)-9,14-dihydroxy-1-methyl-6,8,10,12-tetraoxopentacyclo[11.5.1.02,11.04,9.017,19]nonadeca-13,15,17(19)-triene-7-carboxamide
CID 91554435
(4S,5S,6S,12aS)-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 134689370
(4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91236176
4-(dimethylamino)-7-fluoro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91236029
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91005819
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54416524
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide chloride
CID 53313208
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 54091660

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-10,12-dihydroxy-4a,5,5a,6,6,7,12a-heptamethyl-1,3,11-trioxo-4,5,11a,12-tetrahydrotetracene-2-carboxamide?
The IUPAC name of 4-(dimethylamino)-10,12-dihydroxy-4a,5,5a,6,6,7,12a-heptamethyl-1,3,11-trioxo-4,5,11a,12-tetrahydrotetracene-2-carboxamide (CID 123496705) is 4-(dimethylamino)-10,12-dihydroxy-4a,5,5a,6,6,7,12a-heptamethyl-1,3,11-trioxo-4,5,11a,12-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-10,12-dihydroxy-4a,5,5a,6,6,7,12a-heptamethyl-1,3,11-trioxo-4,5,11a,12-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for 4-(dimethylamino)-10,12-dihydroxy-4a,5,5a,6,6,7,12a-heptamethyl-1,3,11-trioxo-4,5,11a,12-tetrahydrotetracene-2-carboxamide is Cc1ccc(O)c2c1C(C)(C)C1(C)C(C2=O)C(O)C2(C)C(=O)C(C(N)=O)C(=O)C(N(C)C)C2(C)C1C.
What is the InChIKey of 4-(dimethylamino)-10,12-dihydroxy-4a,5,5a,6,6,7,12a-heptamethyl-1,3,11-trioxo-4,5,11a,12-tetrahydrotetracene-2-carboxamide?
The InChIKey is NHUDVDCYAUZVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-12-10-11-14(31)15-17(12)25(3,4)26(5)13(2)27(6)21(30(8)9)20(33)16(24(29)36)22(34)28(27,7)23(35)18(26)19(15)32/h10-11,13,16,18,21,23,31,35H,1-9H3,(H2,29,36).
What are the key properties of 4-(dimethylamino)-10,12-dihydroxy-4a,5,5a,6,6,7,12a-heptamethyl-1,3,11-trioxo-4,5,11a,12-tetrahydrotetracene-2-carboxamide?
4-(dimethylamino)-10,12-dihydroxy-4a,5,5a,6,6,7,12a-heptamethyl-1,3,11-trioxo-4,5,11a,12-tetrahydrotetracene-2-carboxamide has a molecular weight of 498.62 g/mol, XLogP of 2.00, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-10,12-dihydroxy-4a,5,5a,6,6,7,12a-heptamethyl-1,3,11-trioxo-4,5,11a,12-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 123496705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).