4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H28N2O8 — CID 72642666

IUPAC4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1c2c(-c3ccccc3)ccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21
InChIInChI=1S/C28H28N2O8/c1-11-15-13(12-7-5-4-6-8-12)9-10-14(31)17(15)22(32)18-16(11)23(33)20-21(30(2)3)24(34)19(27(29)37)26(36)28(20,38)25(18)35/h4-11,16,20-21,23,31-33,36,38H,1-3H3,(H2,29,37)
InChIKeyOEEVPJZACQJSRX-UHFFFAOYSA-N
MW520.54 g/mol
LogP1.16
Rot. Bonds3

About 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 72642666) has the molecular formula C28H28N2O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID72642666
Molecular FormulaC28H28N2O8
Molecular Weight520.54 g/mol
Exact Mass520.18
IUPAC Name4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1c2c(-c3ccccc3)ccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21
InChIInChI=1S/C28H28N2O8/c1-11-15-13(12-7-5-4-6-8-12)9-10-14(31)17(15)22(32)18-16(11)23(33)20-21(30(2)3)24(34)19(27(29)37)26(36)28(20,38)25(18)35/h4-11,16,20-21,23,31-33,36,38H,1-3H3,(H2,29,37)
InChIKeyOEEVPJZACQJSRX-UHFFFAOYSA-N
XLogP1.16
TPSA181.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 51.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54677109
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54708232
(6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide
CID 67474478
7-(1-benzofuran-2-yl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54692079
(6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium
CID 158935188
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane
CID 91607600
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);dihydrate
CID 173063311
(1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-10-(18F)fluoro-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 67474653
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);ethanol;hydrate;dihydrochloride
CID 174862391
4-(dimethylamino)-7,9-difluoro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118505012
9-(4-acetylphenyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719215

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 72642666) is 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1c2c(-c3ccccc3)ccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21.
What is the InChIKey of 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is OEEVPJZACQJSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O8/c1-11-15-13(12-7-5-4-6-8-12)9-10-14(31)17(15)22(32)18-16(11)23(33)20-21(30(2)3)24(34)19(27(29)37)26(36)28(20,38)25(18)35/h4-11,16,20-21,23,31-33,36,38H,1-3H3,(H2,29,37).
What are the key properties of 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 520.54 g/mol, XLogP of 1.16, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 72642666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).