(Z)-4-(dimethylamino)-2-[1-[5-fluoro-8-hydroxy-7-[(2-indazol-1-ylacetyl)amino]-1-methyl-9-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]ethenyl]-3-hydroxybut-2-enamide

C32H33FN5O5- — CID 91249186

IUPAC(Z)-4-(dimethylamino)-2-[1-[5-fluoro-8-hydroxy-7-[(2-indazol-1-ylacetyl)amino]-1-methyl-9-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]ethenyl]-3-hydroxybut-2-enamide
SMILES[H]/[C-]=C(C(\C(N)=O)=C(\O)CN(C)C)/C1CCC2Cc3c(F)cc(NC(=O)Cn4ncc5ccccc54)c(O)c3C(=O)C2=C1C
InChIInChI=1S/C32H33FN5O5/c1-16-20(17(2)28(32(34)43)25(39)14-37(3)4)10-9-18-11-21-22(33)12-23(30(41)29(21)31(42)27(16)18)36-26(40)15-38-24-8-6-5-7-19(24)13-35-38/h2,5-8,12-13,18,20,39,41H,9-11,14-15H2,1,3-4H3,(H2,34,43)(H,36,40)/q-1/b28-25-
InChIKeyNDEOMOHWMZBQIK-FVDSYPCUSA-N
MW586.64 g/mol
LogP3.82
Rot. Bonds8

About (Z)-4-(dimethylamino)-2-[1-[5-fluoro-8-hydroxy-7-[(2-indazol-1-ylacetyl)amino]-1-methyl-9-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]ethenyl]-3-hydroxybut-2-enamide

(Z)-4-(dimethylamino)-2-[1-[5-fluoro-8-hydroxy-7-[(2-indazol-1-ylacetyl)amino]-1-methyl-9-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]ethenyl]-3-hydroxybut-2-enamide (PubChem CID 91249186) has the molecular formula C32H33FN5O5- and a molecular weight of 586.64 g/mol. Its IUPAC name is (Z)-4-(dimethylamino)-2-[1-[5-fluoro-8-hydroxy-7-[(2-indazol-1-ylacetyl)amino]-1-methyl-9-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]ethenyl]-3-hydroxybut-2-enamide.

Molecular Properties

Compound Name(Z)-4-(dimethylamino)-2-[1-[5-fluoro-8-hydroxy-7-[(2-indazol-1-ylacetyl)amino]-1-methyl-9-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]ethenyl]-3-hydroxybut-2-enamide
PubChem CID91249186
Molecular FormulaC32H33FN5O5-
Molecular Weight586.64 g/mol
Exact Mass586.25
IUPAC Name(Z)-4-(dimethylamino)-2-[1-[5-fluoro-8-hydroxy-7-[(2-indazol-1-ylacetyl)amino]-1-methyl-9-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]ethenyl]-3-hydroxybut-2-enamide
SMILES[H]/[C-]=C(C(\C(N)=O)=C(\O)CN(C)C)/C1CCC2Cc3c(F)cc(NC(=O)Cn4ncc5ccccc54)c(O)c3C(=O)C2=C1C
InChIInChI=1S/C32H33FN5O5/c1-16-20(17(2)28(32(34)43)25(39)14-37(3)4)10-9-18-11-21-22(33)12-23(30(41)29(21)31(42)27(16)18)36-26(40)15-38-24-8-6-5-7-19(24)13-35-38/h2,5-8,12-13,18,20,39,41H,9-11,14-15H2,1,3-4H3,(H2,34,43)(H,36,40)/q-1/b28-25-
InChIKeyNDEOMOHWMZBQIK-FVDSYPCUSA-N
XLogP3.82
TPSA150.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

US9926282, Example 353
CID 145995447
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-indazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741264
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-indazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90727070
N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1-methylpyrazole-3-carboxamide
CID 91058058
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-pyrazol-1-ylacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91403695
(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-indazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 130468016
4,6-difluoro-N-[3-(2-hydroxyphenyl)-1H-isoindol-5-yl]-1-methylindazole-5-carboxamide
CID 164949063
(Z)-4-(dimethylamino)-2-[1-[5-fluoro-8-hydroxy-7-[(2-indazol-1-ylacetyl)amino]-1-methyl-9-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]ethenyl]-3-hydroxybut-2-enamide
CID 91249187
3-hydroxy-4-[[4-[1-[4-[[2-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]diazenyl]phenyl]-3-(4-methylphenyl)pyrazol-4-yl]phenyl]diazenyl]-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 16180777
2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide
CID 58941725
2-{(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(1S)-1-methylpropyl]-2,5-dioxo-1-piperazinyl}-N-(2-hydroxyphenyl)-2-(1-methyl-1H-indazol-5-yl)acetamide
CID 58964762
2-[3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N-(2-hydroxyphenyl)-2-(1-methylindazol-5-yl)acetamide
CID 72470007

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(dimethylamino)-2-[1-[5-fluoro-8-hydroxy-7-[(2-indazol-1-ylacetyl)amino]-1-methyl-9-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]ethenyl]-3-hydroxybut-2-enamide?
The IUPAC name of (Z)-4-(dimethylamino)-2-[1-[5-fluoro-8-hydroxy-7-[(2-indazol-1-ylacetyl)amino]-1-methyl-9-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]ethenyl]-3-hydroxybut-2-enamide (CID 91249186) is (Z)-4-(dimethylamino)-2-[1-[5-fluoro-8-hydroxy-7-[(2-indazol-1-ylacetyl)amino]-1-methyl-9-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]ethenyl]-3-hydroxybut-2-enamide.
What is the SMILES notation for (Z)-4-(dimethylamino)-2-[1-[5-fluoro-8-hydroxy-7-[(2-indazol-1-ylacetyl)amino]-1-methyl-9-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]ethenyl]-3-hydroxybut-2-enamide?
The canonical SMILES for (Z)-4-(dimethylamino)-2-[1-[5-fluoro-8-hydroxy-7-[(2-indazol-1-ylacetyl)amino]-1-methyl-9-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]ethenyl]-3-hydroxybut-2-enamide is [H]/[C-]=C(C(\C(N)=O)=C(\O)CN(C)C)/C1CCC2Cc3c(F)cc(NC(=O)Cn4ncc5ccccc54)c(O)c3C(=O)C2=C1C.
What is the InChIKey of (Z)-4-(dimethylamino)-2-[1-[5-fluoro-8-hydroxy-7-[(2-indazol-1-ylacetyl)amino]-1-methyl-9-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]ethenyl]-3-hydroxybut-2-enamide?
The InChIKey is NDEOMOHWMZBQIK-FVDSYPCUSA-N. The full InChI is InChI=1S/C32H33FN5O5/c1-16-20(17(2)28(32(34)43)25(39)14-37(3)4)10-9-18-11-21-22(33)12-23(30(41)29(21)31(42)27(16)18)36-26(40)15-38-24-8-6-5-7-19(24)13-35-38/h2,5-8,12-13,18,20,39,41H,9-11,14-15H2,1,3-4H3,(H2,34,43)(H,36,40)/q-1/b28-25-.
What are the key properties of (Z)-4-(dimethylamino)-2-[1-[5-fluoro-8-hydroxy-7-[(2-indazol-1-ylacetyl)amino]-1-methyl-9-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]ethenyl]-3-hydroxybut-2-enamide?
(Z)-4-(dimethylamino)-2-[1-[5-fluoro-8-hydroxy-7-[(2-indazol-1-ylacetyl)amino]-1-methyl-9-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]ethenyl]-3-hydroxybut-2-enamide has a molecular weight of 586.64 g/mol, XLogP of 3.82, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dimethylamino)-2-[1-[5-fluoro-8-hydroxy-7-[(2-indazol-1-ylacetyl)amino]-1-methyl-9-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]ethenyl]-3-hydroxybut-2-enamide is sourced from PubChem (CID 91249186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).