(6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide

C30H26FN3O7 — CID 91061032

IUPAC(6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(cc5cccnc5c4O)[C@H](c4ccc(F)cc4)[C@H]3C[C@@H]12
InChIInChI=1S/C30H26FN3O7/c1-34(2)23-17-11-16-18(12-5-7-14(31)8-6-12)15-10-13-4-3-9-33-22(13)25(36)19(15)24(35)20(16)27(38)30(17,41)28(39)21(26(23)37)29(32)40/h3-10,16-18,20-21,23,36,41H,11H2,1-2H3,(H2,32,40)/t16-,17+,18+,20?,21?,23+,30+/m1/s1
InChIKeyMTXIQYVRQKRPHZ-OGZRCIHZSA-N
MW559.55 g/mol
LogP1.14
Rot. Bonds3

About (6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide

(6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide (PubChem CID 91061032) has the molecular formula C30H26FN3O7 and a molecular weight of 559.55 g/mol. Its IUPAC name is (6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide.

Molecular Properties

Compound Name(6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide
PubChem CID91061032
Molecular FormulaC30H26FN3O7
Molecular Weight559.55 g/mol
Exact Mass559.18
IUPAC Name(6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(cc5cccnc5c4O)[C@H](c4ccc(F)cc4)[C@H]3C[C@@H]12
InChIInChI=1S/C30H26FN3O7/c1-34(2)23-17-11-16-18(12-5-7-14(31)8-6-12)15-10-13-4-3-9-33-22(13)25(36)19(15)24(35)20(16)27(38)30(17,41)28(39)21(26(23)37)29(32)40/h3-10,16-18,20-21,23,36,41H,11H2,1-2H3,(H2,32,40)/t16-,17+,18+,20?,21?,23+,30+/m1/s1
InChIKeyMTXIQYVRQKRPHZ-OGZRCIHZSA-N
XLogP1.14
TPSA167.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide with MolForge

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Related Compounds

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CID 56950148
N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]pyridine-2-carboxamide
CID 56950429
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperidine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10002153
7-(4-fluoro-benzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid dimethylamide
CID 10022606
N-cyclopentyl-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 10387347
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(4-methylpiperazine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10455587
7-(4-fluoro-benzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid diethylamide
CID 10476481
2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-oxoacetic acid
CID 42623066
2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid
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3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 42623724
(6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-6-(4-fluorophenyl)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide
CID 54742648
3-[(4-fluorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 57999918

Frequently Asked Questions

What is the IUPAC name of (6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide?
The IUPAC name of (6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide (CID 91061032) is (6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide.
What is the SMILES notation for (6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide?
The canonical SMILES for (6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(cc5cccnc5c4O)[C@H](c4ccc(F)cc4)[C@H]3C[C@@H]12.
What is the InChIKey of (6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide?
The InChIKey is MTXIQYVRQKRPHZ-OGZRCIHZSA-N. The full InChI is InChI=1S/C30H26FN3O7/c1-34(2)23-17-11-16-18(12-5-7-14(31)8-6-12)15-10-13-4-3-9-33-22(13)25(36)19(15)24(35)20(16)27(38)30(17,41)28(39)21(26(23)37)29(32)40/h3-10,16-18,20-21,23,36,41H,11H2,1-2H3,(H2,32,40)/t16-,17+,18+,20?,21?,23+,30+/m1/s1.
What are the key properties of (6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide?
(6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide has a molecular weight of 559.55 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,7aS,8S,11aS)-8-(dimethylamino)-6-(4-fluorophenyl)-11a,14-dihydroxy-9,11,12,13-tetraoxo-6,6a,7,7a,8,12a-hexahydroanthra[3,2-g]quinoline-10-carboxamide is sourced from PubChem (CID 91061032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).