7-(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H24N2O8 — CID 54722764

IUPAC7-(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(-c2ccoc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
InChIInChI=1S/C25H24N2O8/c1-27(2)15-8-13(10-3-4-35-9-10)20(29)18-14(15)6-11-5-12-7-16(28)19(24(26)33)23(32)25(12,34)22(31)17(11)21(18)30/h3-4,8-9,11-12,29-30,32,34H,5-7H2,1-2H3,(H2,26,33)
InChIKeyNCFKWWNBPBOATC-UHFFFAOYSA-N
MW480.47 g/mol
LogP1.75
Rot. Bonds3

About 7-(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

7-(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722764) has the molecular formula C25H24N2O8 and a molecular weight of 480.47 g/mol. Its IUPAC name is 7-(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name7-(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54722764
Molecular FormulaC25H24N2O8
Molecular Weight480.47 g/mol
Exact Mass480.15
IUPAC Name7-(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(-c2ccoc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
InChIInChI=1S/C25H24N2O8/c1-27(2)15-8-13(10-3-4-35-9-10)20(29)18-14(15)6-11-5-12-7-16(28)19(24(26)33)23(32)25(12,34)22(31)17(11)21(18)30/h3-4,8-9,11-12,29-30,32,34H,5-7H2,1-2H3,(H2,26,33)
InChIKeyNCFKWWNBPBOATC-UHFFFAOYSA-N
XLogP1.75
TPSA174.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-hydroxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722703
(4aS,5aR,12aR)-9-(3,4-difluorophenyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647875
7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722711
7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722510
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647545
7-(dimethylamino)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722761
(4aS,12aR)-9-acetyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70909570
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647705
2-[(10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-oxoacetic acid
CID 118554326
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-ynyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647366
methyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate
CID 54741947
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-propanoyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54740274

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 7-(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722764) is 7-(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 7-(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 7-(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(-c2ccoc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.
What is the InChIKey of 7-(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is NCFKWWNBPBOATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O8/c1-27(2)15-8-13(10-3-4-35-9-10)20(29)18-14(15)6-11-5-12-7-16(28)19(24(26)33)23(32)25(12,34)22(31)17(11)21(18)30/h3-4,8-9,11-12,29-30,32,34H,5-7H2,1-2H3,(H2,26,33).
What are the key properties of 7-(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
7-(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 480.47 g/mol, XLogP of 1.75, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).