(4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C23H27N3O6 — CID 54699328

IUPAC(4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cccc2c1C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
InChIInChI=1S/C23H27N3O6/c1-25(2)13-7-5-6-10-8-11-9-12-17(26(3)4)19(28)16(22(24)31)21(30)23(12,32)20(29)15(11)18(27)14(10)13/h5-7,11-12,17,27,30,32H,8-9H2,1-4H3,(H2,24,31)/t11?,12?,17-,23-/m0/s1
InChIKeyKDGVDTOGYNKXMD-BGFKLPNXSA-N
MW441.48 g/mol
LogP0.32
Rot. Bonds3

About (4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54699328) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is (4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54699328
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name(4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cccc2c1C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
InChIInChI=1S/C23H27N3O6/c1-25(2)13-7-5-6-10-8-11-9-12-17(26(3)4)19(28)16(22(24)31)21(30)23(12,32)20(29)15(11)18(27)14(10)13/h5-7,11-12,17,27,30,32H,8-9H2,1-4H3,(H2,24,31)/t11?,12?,17-,23-/m0/s1
InChIKeyKDGVDTOGYNKXMD-BGFKLPNXSA-N
XLogP0.32
TPSA144.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide chloride
CID 54719746
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 54712662
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate
CID 67036747
(4S,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-10-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54699330
(4R,4aS,5aR,12aR)-4-[bis(trideuteriomethyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 57347509
(4S,4aS,5aR,12aR)-4-[bis(trideuteriomethyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 71752153
(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
(4S,12aR)-9-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54727778
bis((4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);oxalic acid
CID 174922378
(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;oxalic acid
CID 137198510
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-chlorothiophene
CID 174452149
(4S,12aR)-4-(dimethylamino)-7-[2-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54703422

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54699328) is (4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cccc2c1C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.
What is the InChIKey of (4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is KDGVDTOGYNKXMD-BGFKLPNXSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-25(2)13-7-5-6-10-8-11-9-12-17(26(3)4)19(28)16(22(24)31)21(30)23(12,32)20(29)15(11)18(27)14(10)13/h5-7,11-12,17,27,30,32H,8-9H2,1-4H3,(H2,24,31)/t11?,12?,17-,23-/m0/s1.
What are the key properties of (4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 0.32, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54699328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).