7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C21H20INO7 — CID 54722790

IUPAC7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCc1cc(I)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
InChIInChI=1S/C21H20INO7/c1-2-7-5-11(22)16(25)14-10(7)4-8-3-9-6-12(24)15(20(23)29)19(28)21(9,30)18(27)13(8)17(14)26/h5,8-9,25-26,28,30H,2-4,6H2,1H3,(H2,23,29)
InChIKeyOSHBEYDFJNGPHW-UHFFFAOYSA-N
MW525.30 g/mol
LogP1.59
Rot. Bonds2

About 7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722790) has the molecular formula C21H20INO7 and a molecular weight of 525.30 g/mol. Its IUPAC name is 7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54722790
Molecular FormulaC21H20INO7
Molecular Weight525.30 g/mol
Exact Mass525.03
IUPAC Name7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCc1cc(I)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
InChIInChI=1S/C21H20INO7/c1-2-7-5-11(22)16(25)14-10(7)4-8-3-9-6-12(24)15(20(23)29)19(28)21(9,30)18(27)13(8)17(14)26/h5,8-9,25-26,28,30H,2-4,6H2,1H3,(H2,23,29)
InChIKeyOSHBEYDFJNGPHW-UHFFFAOYSA-N
XLogP1.59
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.30
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5aR,12aR)-9-amino-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648350
9-(acetamidomethyl)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722901
9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722864
(4aS,5aR,12aR)-9-[(2,2-difluoroethylamino)methyl]-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648086
(4aS,5aR,12aR)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118015723
(4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54712477
(4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680454
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647605
7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722602
(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,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146397441
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-propanoyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54740274

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722790) is 7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCc1cc(I)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.
What is the InChIKey of 7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is OSHBEYDFJNGPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20INO7/c1-2-7-5-11(22)16(25)14-10(7)4-8-3-9-6-12(24)15(20(23)29)19(28)21(9,30)18(27)13(8)17(14)26/h5,8-9,25-26,28,30H,2-4,6H2,1H3,(H2,23,29).
What are the key properties of 7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 525.30 g/mol, XLogP of 1.59, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).