(3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide

C22H22N2O8 — CID 124632447

IUPAC(3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide
SMILESCc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@@H]1N(C)C
InChIInChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-28H,1-3H3,(H2,23,30)/t13-,15+,18-,20-/m0/s1
InChIKeyDRKMHDAKULCOKQ-NZEZWHPISA-N
MW442.42 g/mol
LogP0.56
Rot. Bonds3

About (3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide

(3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide (PubChem CID 124632447) has the molecular formula C22H22N2O8 and a molecular weight of 442.42 g/mol. Its IUPAC name is (3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide
PubChem CID124632447
Molecular FormulaC22H22N2O8
Molecular Weight442.42 g/mol
Exact Mass442.14
IUPAC Name(3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide
SMILESCc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@@H]1N(C)C
InChIInChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-28H,1-3H3,(H2,23,30)/t13-,15+,18-,20-/m0/s1
InChIKeyDRKMHDAKULCOKQ-NZEZWHPISA-N
XLogP0.56
TPSA170.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide with MolForge

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Related Compounds

(3S,5S)-4-(4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl)-5-(dimethylamino)-2,3-dihydroxy-6-oxocyclohexene-1-carboxamide
CID 136664751
[(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium
CID 54694054
[(1S,5R,6R)-3-carbamoyl-6-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium
CID 54694056
(4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 143580526
(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,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 122198285
4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride
CID 163331245
3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate
CID 163184974
(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
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
CID 175153846
(4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
CID 163728857

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide?
The IUPAC name of (3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide (CID 124632447) is (3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide?
The canonical SMILES for (3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide is Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@@H]1N(C)C.
What is the InChIKey of (3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide?
The InChIKey is DRKMHDAKULCOKQ-NZEZWHPISA-N. The full InChI is InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-28H,1-3H3,(H2,23,30)/t13-,15+,18-,20-/m0/s1.
What are the key properties of (3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide?
(3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide has a molecular weight of 442.42 g/mol, XLogP of 0.56, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide is sourced from PubChem (CID 124632447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).