methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate

C21H19NO9 — CID 54723045

IUPACmethyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
SMILESCOC(=O)c1ccc(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
InChIInChI=1S/C21H19NO9/c1-31-20(29)9-2-3-11(23)14-10(9)5-7-4-8-6-12(24)15(19(22)28)18(27)21(8,30)17(26)13(7)16(14)25/h2-3,7-8,23,25,27,30H,4-6H2,1H3,(H2,22,28)
InChIKeyABILNBZJIUSXFR-UHFFFAOYSA-N
MW429.38 g/mol
LogP0.21
Rot. Bonds2

About methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate

methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate (PubChem CID 54723045) has the molecular formula C21H19NO9 and a molecular weight of 429.38 g/mol. Its IUPAC name is methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate.

Molecular Properties

Compound Namemethyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
PubChem CID54723045
Molecular FormulaC21H19NO9
Molecular Weight429.38 g/mol
Exact Mass429.11
IUPAC Namemethyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
SMILESCOC(=O)c1ccc(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
InChIInChI=1S/C21H19NO9/c1-31-20(29)9-2-3-11(23)14-10(9)5-7-4-8-6-12(24)15(19(22)28)18(27)21(8,30)17(26)13(7)16(14)25/h2-3,7-8,23,25,27,30H,4-6H2,1H3,(H2,22,28)
InChIKeyABILNBZJIUSXFR-UHFFFAOYSA-N
XLogP0.21
TPSA184.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 50.21
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

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylpiperazin-1-yl)acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648096
(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680006
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-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229495
7-(acetamidomethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722586
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229477
7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229131
(4aS,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229203
(4-methoxyphenyl) 2-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]acetate
CID 58648055
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-piperidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698431
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(2-methoxy-5-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 122680468

Frequently Asked Questions

What is the IUPAC name of methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate?
The IUPAC name of methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate (CID 54723045) is methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate.
What is the SMILES notation for methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate?
The canonical SMILES for methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate is COC(=O)c1ccc(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.
What is the InChIKey of methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate?
The InChIKey is ABILNBZJIUSXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO9/c1-31-20(29)9-2-3-11(23)14-10(9)5-7-4-8-6-12(24)15(19(22)28)18(27)21(8,30)17(26)13(7)16(14)25/h2-3,7-8,23,25,27,30H,4-6H2,1H3,(H2,22,28).
What are the key properties of methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate?
methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate has a molecular weight of 429.38 g/mol, XLogP of 0.21, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate is sourced from PubChem (CID 54723045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).