(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H24N2O7S — CID 58461437

IUPAC(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccsc5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C25H24N2O7S/c1-27(2)19-14-8-11-7-13-12(10-5-6-35-9-10)3-4-15(28)17(13)20(29)16(11)22(31)25(14,34)23(32)18(21(19)30)24(26)33/h3-6,9,11,14,19,28-29,32,34H,7-8H2,1-2H3,(H2,26,33)/t11-,14-,19-,25-/m1/s1
InChIKeyOFLIUICNDZPDAY-AFFRITKRSA-N
MW496.54 g/mol
LogP1.69
Rot. Bonds3

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

(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461437) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58461437
Molecular FormulaC25H24N2O7S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Name(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccsc5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C25H24N2O7S/c1-27(2)19-14-8-11-7-13-12(10-5-6-35-9-10)3-4-15(28)17(13)20(29)16(11)22(31)25(14,34)23(32)18(21(19)30)24(26)33/h3-6,9,11,14,19,28-29,32,34H,7-8H2,1-2H3,(H2,26,33)/t11-,14-,19-,25-/m1/s1
InChIKeyOFLIUICNDZPDAY-AFFRITKRSA-N
XLogP1.69
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 51.69
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

4-[(6aS,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid
CID 137476254
(4S,4aR,5aR,12aR)-7-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476034
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyridin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691809
(4R,4aS,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-5-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476445
(4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461455
(4S,4aS,5aR,12aR)-7-(6-chloro-3-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 161407638
(4S,4aR,5aS,12aR)-4-(dimethylamino)-7-[3-(dimethylcarbamoyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475531
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749604
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118886260
(4S,4aS,5aR,12aR)-7-(5-bromo-3-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54705559
(4R,4aS,5aR,12aR)-7-(5-bromo-3-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476516
(4R,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxymethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476426

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461437) is (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccsc5)c4C[C@@H]3C[C@H]12.
What is the InChIKey of (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is OFLIUICNDZPDAY-AFFRITKRSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-27(2)19-14-8-11-7-13-12(10-5-6-35-9-10)3-4-15(28)17(13)20(29)16(11)22(31)25(14,34)23(32)18(21(19)30)24(26)33/h3-6,9,11,14,19,28-29,32,34H,7-8H2,1-2H3,(H2,26,33)/t11-,14-,19-,25-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 496.54 g/mol, XLogP of 1.69, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).