7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide

C18H23N3O5 — CID 90770091

IUPAC7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide
SMILES[H]/N=C/CC1=C(N)C(=O)C2C(=O)C3C(=O)C(C(N)=O)C(O)CC3C(C)C2C1
InChIInChI=1S/C18H23N3O5/c1-6-8-4-7(2-3-19)14(20)17(25)12(8)15(23)11-9(6)5-10(22)13(16(11)24)18(21)26/h3,6,8-13,19,22H,2,4-5,20H2,1H3,(H2,21,26)/b19-3+
InChIKeyGVPDJXBPCUJBSJ-QBROUFQSSA-N
MW361.40 g/mol
LogP-0.67
Rot. Bonds3

About 7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide

7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide (PubChem CID 90770091) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide.

Molecular Properties

Compound Name7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide
PubChem CID90770091
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide
SMILES[H]/N=C/CC1=C(N)C(=O)C2C(=O)C3C(=O)C(C(N)=O)C(O)CC3C(C)C2C1
InChIInChI=1S/C18H23N3O5/c1-6-8-4-7(2-3-19)14(20)17(25)12(8)15(23)11-9(6)5-10(22)13(16(11)24)18(21)26/h3,6,8-13,19,22H,2,4-5,20H2,1H3,(H2,21,26)/b19-3+
InChIKeyGVPDJXBPCUJBSJ-QBROUFQSSA-N
XLogP-0.67
TPSA164.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide
CID 91110351
6-methylbicyclo[3.1.0]hexan-3-one
CID 69065203
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 91366837
3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride
CID 160845798
4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
CID 23550710
(4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide
CID 123907416
diethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
CID 163434091
3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile
CID 90300942
(3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70586483
(1S,2R,4S,5R,6S)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 98474774
(4R,4aS,5aR,6S,12aS)-7,9-diamino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10322268
1-(dimethylamino)-4,6a-dihydroxy-7-imino-10-[methyl(propyl)amino]-5,6,9-trioxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
CID 123326444

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide?
The IUPAC name of 7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide (CID 90770091) is 7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide.
What is the SMILES notation for 7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide?
The canonical SMILES for 7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide is [H]/N=C/CC1=C(N)C(=O)C2C(=O)C3C(=O)C(C(N)=O)C(O)CC3C(C)C2C1.
What is the InChIKey of 7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide?
The InChIKey is GVPDJXBPCUJBSJ-QBROUFQSSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-6-8-4-7(2-3-19)14(20)17(25)12(8)15(23)11-9(6)5-10(22)13(16(11)24)18(21)26/h3,6,8-13,19,22H,2,4-5,20H2,1H3,(H2,21,26)/b19-3+.
What are the key properties of 7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide?
7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide has a molecular weight of 361.40 g/mol, XLogP of -0.67, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide is sourced from PubChem (CID 90770091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).