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

C26H28N2O6S — CID 123905272

IUPAC4-(dimethylamino)-10,12a-dihydroxy-7-(5-methylthiophen-2-yl)-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCc1ccc(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)CC4(O)C(=O)C2C3=O)s1
InChIInChI=1S/C26H28N2O6S/c1-11-4-7-18(35-11)13-5-6-17(29)20-14(13)8-12-9-16-21(28(2)3)22(30)15(25(27)33)10-26(16,34)24(32)19(12)23(20)31/h4-7,12,15-16,19,21,29,34H,8-10H2,1-3H3,(H2,27,33)
InChIKeyMYDVKUJYEWIXQD-UHFFFAOYSA-N
MW496.59 g/mol
LogP1.72
Rot. Bonds3

About 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

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 (PubChem CID 123905272) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(dimethylamino)-10,12a-dihydroxy-7-(5-methylthiophen-2-yl)-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
PubChem CID123905272
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name4-(dimethylamino)-10,12a-dihydroxy-7-(5-methylthiophen-2-yl)-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCc1ccc(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)CC4(O)C(=O)C2C3=O)s1
InChIInChI=1S/C26H28N2O6S/c1-11-4-7-18(35-11)13-5-6-17(29)20-14(13)8-12-9-16-21(28(2)3)22(30)15(25(27)33)10-26(16,34)24(32)19(12)23(20)31/h4-7,12,15-16,19,21,29,34H,8-10H2,1-3H3,(H2,27,33)
InChIKeyMYDVKUJYEWIXQD-UHFFFAOYSA-N
XLogP1.72
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-acetyl-4-(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 123717561
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
4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 137132058
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797746
(4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91164647
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-(4-methylcyclopenta-1,3-dien-1-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91365390
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136658928
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90999071
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)CC4(O)C(=O)C2C3=O)s1.
What is the InChIKey of 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?
The InChIKey is MYDVKUJYEWIXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-11-4-7-18(35-11)13-5-6-17(29)20-14(13)8-12-9-16-21(28(2)3)22(30)15(25(27)33)10-26(16,34)24(32)19(12)23(20)31/h4-7,12,15-16,19,21,29,34H,8-10H2,1-3H3,(H2,27,33).
What are the key properties of 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?
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 has a molecular weight of 496.59 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123905272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).