amino (4S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methylidene-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxylate

C22H22N2O8 — CID 167070184

IUPACamino (4S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methylidene-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxylate
SMILESC=C1c2cccc(O)c2C(O)=C2C(=O)C3C(=O)C(C(=O)ON)=C(O)[C@@H](N(C)C)C3C(O)[C@H]12
InChIInChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)18(27)13-10(7)17(26)12-14(19(13)28)20(29)15(22(31)32-23)21(30)16(12)24(2)3/h4-6,10,12,14,16-17,25-27,30H,1,23H2,2-3H3/t10-,12?,14?,16+,17?/m1/s1
InChIKeyXOBJFAOYOHARAH-YZHGELCVSA-N
MW442.42 g/mol
LogP0.22
Rot. Bonds2

About amino (4S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methylidene-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxylate

amino (4S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methylidene-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxylate (PubChem CID 167070184) has the molecular formula C22H22N2O8 and a molecular weight of 442.42 g/mol. Its IUPAC name is amino (4S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methylidene-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxylate.

Molecular Properties

Compound Nameamino (4S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methylidene-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxylate
PubChem CID167070184
Molecular FormulaC22H22N2O8
Molecular Weight442.42 g/mol
Exact Mass442.14
IUPAC Nameamino (4S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methylidene-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxylate
SMILESC=C1c2cccc(O)c2C(O)=C2C(=O)C3C(=O)C(C(=O)ON)=C(O)[C@@H](N(C)C)C3C(O)[C@H]12
InChIInChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)18(27)13-10(7)17(26)12-14(19(13)28)20(29)15(22(31)32-23)21(30)16(12)24(2)3/h4-6,10,12,14,16-17,25-27,30H,1,23H2,2-3H3/t10-,12?,14?,16+,17?/m1/s1
InChIKeyXOBJFAOYOHARAH-YZHGELCVSA-N
XLogP0.22
TPSA170.62 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 97289895
(4R,4aR,5R,5aS,6S,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 124771171
(4S,4aR,5S,5aS,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54728492
4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride
CID 163331245
(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;chloride
CID 74764321
(4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 163845288
3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide
CID 59109061
(4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 67474432
4,7-bis(dimethylamino)-3,5,10,11-tetrahydroxy-9-nitro-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 54681080
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002
(4R,4aR,5R,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 129009876
(6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54690775

Frequently Asked Questions

What is the IUPAC name of amino (4S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methylidene-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxylate?
The IUPAC name of amino (4S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methylidene-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxylate (CID 167070184) is amino (4S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methylidene-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxylate.
What is the SMILES notation for amino (4S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methylidene-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxylate?
The canonical SMILES for amino (4S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methylidene-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxylate is C=C1c2cccc(O)c2C(O)=C2C(=O)C3C(=O)C(C(=O)ON)=C(O)[C@@H](N(C)C)C3C(O)[C@H]12.
What is the InChIKey of amino (4S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methylidene-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxylate?
The InChIKey is XOBJFAOYOHARAH-YZHGELCVSA-N. The full InChI is InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)18(27)13-10(7)17(26)12-14(19(13)28)20(29)15(22(31)32-23)21(30)16(12)24(2)3/h4-6,10,12,14,16-17,25-27,30H,1,23H2,2-3H3/t10-,12?,14?,16+,17?/m1/s1.
What are the key properties of amino (4S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methylidene-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxylate?
amino (4S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methylidene-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxylate has a molecular weight of 442.42 g/mol, XLogP of 0.22, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for amino (4S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methylidene-1,12-dioxo-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxylate is sourced from PubChem (CID 167070184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).