(4S,8aS)-6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8,8a-trihydroxy-3-oxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide

C22H23ClN2O8 — CID 54711174

IUPAC(4S,8aS)-6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8,8a-trihydroxy-3-oxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=CC(C3(C)OC(=O)c4c(O)ccc(Cl)c43)CC12
InChIInChI=1S/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,7-9,16,26-27,29,32H,6H2,1-3H3,(H2,24,30)/t8?,9?,16-,21?,22-/m0/s1
InChIKeyCBVZEKZXDCHUTO-FOLZCNIDSA-N
MW478.89 g/mol
LogP1.05
Rot. Bonds3

About (4S,8aS)-6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8,8a-trihydroxy-3-oxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide

(4S,8aS)-6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8,8a-trihydroxy-3-oxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide (PubChem CID 54711174) has the molecular formula C22H23ClN2O8 and a molecular weight of 478.89 g/mol. Its IUPAC name is (4S,8aS)-6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8,8a-trihydroxy-3-oxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name(4S,8aS)-6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8,8a-trihydroxy-3-oxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide
PubChem CID54711174
Molecular FormulaC22H23ClN2O8
Molecular Weight478.89 g/mol
Exact Mass478.11
IUPAC Name(4S,8aS)-6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8,8a-trihydroxy-3-oxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=CC(C3(C)OC(=O)c4c(O)ccc(Cl)c43)CC12
InChIInChI=1S/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,7-9,16,26-27,29,32H,6H2,1-3H3,(H2,24,30)/t8?,9?,16-,21?,22-/m0/s1
InChIKeyCBVZEKZXDCHUTO-FOLZCNIDSA-N
XLogP1.05
TPSA170.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 51.05
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

(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphenic acid
CID 135923389
(4S,4aR,5aR,6R,12aS)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 98218915
(4R,4aS,5aS,6R,12aS)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54743970
(4S,4aS,5aS,6S)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 154723845
(4R,4aR,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 133126389
(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680508
(4S,4aS,5aS,6S,12aR)-7-bromo-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54676897
7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydron;chloride
CID 76552842
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;methanol
CID 174441772
4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride
CID 54686181
magnesium;(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydride;dihydrochloride
CID 173408581
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;iodomethane
CID 69257284

Frequently Asked Questions

What is the IUPAC name of (4S,8aS)-6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8,8a-trihydroxy-3-oxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of (4S,8aS)-6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8,8a-trihydroxy-3-oxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide (CID 54711174) is (4S,8aS)-6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8,8a-trihydroxy-3-oxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for (4S,8aS)-6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8,8a-trihydroxy-3-oxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for (4S,8aS)-6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8,8a-trihydroxy-3-oxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=CC(C3(C)OC(=O)c4c(O)ccc(Cl)c43)CC12.
What is the InChIKey of (4S,8aS)-6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8,8a-trihydroxy-3-oxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide?
The InChIKey is CBVZEKZXDCHUTO-FOLZCNIDSA-N. The full InChI is InChI=1S/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,7-9,16,26-27,29,32H,6H2,1-3H3,(H2,24,30)/t8?,9?,16-,21?,22-/m0/s1.
What are the key properties of (4S,8aS)-6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8,8a-trihydroxy-3-oxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide?
(4S,8aS)-6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8,8a-trihydroxy-3-oxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide has a molecular weight of 478.89 g/mol, XLogP of 1.05, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8aS)-6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8,8a-trihydroxy-3-oxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 54711174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).