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

C23H26N2O7 — CID 123717561

IUPAC7-acetyl-4-(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCC(=O)c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)CC3(O)C(=O)C1C2=O
InChIInChI=1S/C23H26N2O7/c1-9(26)11-4-5-15(27)17-12(11)6-10-7-14-18(25(2)3)19(28)13(22(24)31)8-23(14,32)21(30)16(10)20(17)29/h4-5,10,13-14,16,18,27,32H,6-8H2,1-3H3,(H2,24,31)
InChIKeyXHOVBRXRLGHWKG-UHFFFAOYSA-N
MW442.47 g/mol
LogP-0.11
Rot. Bonds3

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

7-acetyl-4-(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 123717561) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is 7-acetyl-4-(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name7-acetyl-4-(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
PubChem CID123717561
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name7-acetyl-4-(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCC(=O)c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)CC3(O)C(=O)C1C2=O
InChIInChI=1S/C23H26N2O7/c1-9(26)11-4-5-15(27)17-12(11)6-10-7-14-18(25(2)3)19(28)13(22(24)31)8-23(14,32)21(30)16(10)20(17)29/h4-5,10,13-14,16,18,27,32H,6-8H2,1-3H3,(H2,24,31)
InChIKeyXHOVBRXRLGHWKG-UHFFFAOYSA-N
XLogP-0.11
TPSA155.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-10,12a-dihydroxy-7-(5-methylthiophen-2-yl)-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 123905272
4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 123390259
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91428578
methyl 8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 123809833
4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123634867
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91574691
butyl (6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 91397785
9-(3-acetamidophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 123245613
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580
(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541
(4R,4aR,5aS,12aR)-7-bromo-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90939654
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-4-(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The IUPAC name of 7-acetyl-4-(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 123717561) is 7-acetyl-4-(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.
What is the SMILES notation for 7-acetyl-4-(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The canonical SMILES for 7-acetyl-4-(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CC(=O)c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)CC3(O)C(=O)C1C2=O.
What is the InChIKey of 7-acetyl-4-(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The InChIKey is XHOVBRXRLGHWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-9(26)11-4-5-15(27)17-12(11)6-10-7-14-18(25(2)3)19(28)13(22(24)31)8-23(14,32)21(30)16(10)20(17)29/h4-5,10,13-14,16,18,27,32H,6-8H2,1-3H3,(H2,24,31).
What are the key properties of 7-acetyl-4-(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
7-acetyl-4-(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 442.47 g/mol, XLogP of -0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-4-(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 123717561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).