(6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide

C29H34FN3O8 — CID 148673481

IUPAC(6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
SMILESCCCCCC1Cc2c(F)c3c(c(O)c2NC1=O)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
InChIInChI=1S/C29H34FN3O8/c1-4-5-6-7-11-8-14-19(30)13-9-12-10-15-21(33(2)3)24(36)18(27(31)39)26(38)29(15,41)25(37)16(12)22(34)17(13)23(35)20(14)32-28(11)40/h11-12,15,21,34-35,38,41H,4-10H2,1-3H3,(H2,31,39)(H,32,40)/t11?,12-,15-,21-,29-/m0/s1
InChIKeySXUTZFDMZUFSNW-SIJCCIBXSA-N
MW571.60 g/mol
LogP1.79
Rot. Bonds6

About (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide

(6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide (PubChem CID 148673481) has the molecular formula C29H34FN3O8 and a molecular weight of 571.60 g/mol. Its IUPAC name is (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide.

Molecular Properties

Compound Name(6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
PubChem CID148673481
Molecular FormulaC29H34FN3O8
Molecular Weight571.60 g/mol
Exact Mass571.23
IUPAC Name(6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
SMILESCCCCCC1Cc2c(F)c3c(c(O)c2NC1=O)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
InChIInChI=1S/C29H34FN3O8/c1-4-5-6-7-11-8-14-19(30)13-9-12-10-15-21(33(2)3)24(36)18(27(31)39)26(38)29(15,41)25(37)16(12)22(34)17(13)23(35)20(14)32-28(11)40/h11-12,15,21,34-35,38,41H,4-10H2,1-3H3,(H2,31,39)(H,32,40)/t11?,12-,15-,21-,29-/m0/s1
InChIKeySXUTZFDMZUFSNW-SIJCCIBXSA-N
XLogP1.79
TPSA190.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 51.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
CID 121288141
(6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
CID 149189176
(6aR,7aS,8S,11aR)-8-[ethyl(methyl)amino]-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-(propylamino)-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
CID 121290090
(3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide
CID 54726626
(3R,5S,6S,10R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-20-[(2S)-2-hydroxybutyl]-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide
CID 163671051
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-pentyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54708808
pentyl 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
CID 123660497
(1R,15R,19S,20S)-19-[ethyl(methyl)amino]-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3,5(9),10,12,16-pentaene-17-carboxamide
CID 121287968
hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
CID 58461215
(1R,15R,19S,20S)-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-7-[(2R)-3-methylbutan-2-yl]-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide
CID 58493268
(6aR,10S,10aS,11aR)-3-amino-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 54730311
(4S,4aR,5aR,12aR)-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 169444039

Frequently Asked Questions

What is the IUPAC name of (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide?
The IUPAC name of (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide (CID 148673481) is (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide.
What is the SMILES notation for (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide?
The canonical SMILES for (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide is CCCCCC1Cc2c(F)c3c(c(O)c2NC1=O)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3.
What is the InChIKey of (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide?
The InChIKey is SXUTZFDMZUFSNW-SIJCCIBXSA-N. The full InChI is InChI=1S/C29H34FN3O8/c1-4-5-6-7-11-8-14-19(30)13-9-12-10-15-21(33(2)3)24(36)18(27(31)39)26(38)29(15,41)25(37)16(12)22(34)17(13)23(35)20(14)32-28(11)40/h11-12,15,21,34-35,38,41H,4-10H2,1-3H3,(H2,31,39)(H,32,40)/t11?,12-,15-,21-,29-/m0/s1.
What are the key properties of (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide?
(6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide has a molecular weight of 571.60 g/mol, XLogP of 1.79, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide is sourced from PubChem (CID 148673481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).