4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

C25H26N2O7 — CID 118505068

IUPAC4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
SMILESCC(=O)C#Cc1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)CC3(O)C(=O)C1=C2O
InChIInChI=1S/C25H26N2O7/c1-11(28)4-5-12-6-7-17(29)19-14(12)8-13-9-16-20(27(2)3)21(30)15(24(26)33)10-25(16,34)23(32)18(13)22(19)31/h6-7,13,16,20,29-31,34H,8-10H2,1-3H3,(H2,26,33)
InChIKeyOENMTYWTMVWULD-UHFFFAOYSA-N
MW466.49 g/mol
LogP0.73
Rot. Bonds2

About 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (PubChem CID 118505068) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
PubChem CID118505068
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Name4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
SMILESCC(=O)C#Cc1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)CC3(O)C(=O)C1=C2O
InChIInChI=1S/C25H26N2O7/c1-11(28)4-5-12-6-7-17(29)19-14(12)8-13-9-16-20(27(2)3)21(30)15(24(26)33)10-25(16,34)23(32)18(13)22(19)31/h6-7,13,16,20,29-31,34H,8-10H2,1-3H3,(H2,26,33)
InChIKeyOENMTYWTMVWULD-UHFFFAOYSA-N
XLogP0.73
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(2-pyridin-3-ylethynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505059
7-(cyclobutylidenemethyl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505032
(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 58077585
7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505040
4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505073
3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid
CID 54691894
(4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461351
(4R,4aS,5aS,12aR)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475742
7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54692031
(4S,4aR,5aR,12aS)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476180
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691902
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691932

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The IUPAC name of 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (CID 118505068) is 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The canonical SMILES for 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide is CC(=O)C#Cc1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)CC3(O)C(=O)C1=C2O.
What is the InChIKey of 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The InChIKey is OENMTYWTMVWULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7/c1-11(28)4-5-12-6-7-17(29)19-14(12)8-13-9-16-20(27(2)3)21(30)15(24(26)33)10-25(16,34)23(32)18(13)22(19)31/h6-7,13,16,20,29-31,34H,8-10H2,1-3H3,(H2,26,33).
What are the key properties of 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide has a molecular weight of 466.49 g/mol, XLogP of 0.73, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 118505068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).