(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

C34H44F3N3O6 — CID 126663935

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
SMILESCCN(Cc1cc(O)c2c(c1C(F)(F)F)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C[C@@]3(O)C(=O)C1=C2O)C[C@H]1CC2CC1C2(C)C
InChIInChI=1S/C34H44F3N3O6/c1-6-40(13-16-7-18-11-21(16)32(18,2)3)14-17-10-23(41)25-19(26(17)34(35,36)37)8-15-9-22-27(39(4)5)28(42)20(31(38)45)12-33(22,46)30(44)24(15)29(25)43/h10,15-16,18,21-22,27,41-43,46H,6-9,11-14H2,1-5H3,(H2,38,45)/t15-,16+,18?,21?,22-,27-,33-/m0/s1
InChIKeyCZCPYPXLANLUDX-BYYBLZFVSA-N
MW647.74 g/mol
LogP4.31
Rot. Bonds7

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (PubChem CID 126663935) has the molecular formula C34H44F3N3O6 and a molecular weight of 647.74 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
PubChem CID126663935
Molecular FormulaC34H44F3N3O6
Molecular Weight647.74 g/mol
Exact Mass647.32
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
SMILESCCN(Cc1cc(O)c2c(c1C(F)(F)F)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C[C@@]3(O)C(=O)C1=C2O)C[C@H]1CC2CC1C2(C)C
InChIInChI=1S/C34H44F3N3O6/c1-6-40(13-16-7-18-11-21(16)32(18,2)3)14-17-10-23(41)25-19(26(17)34(35,36)37)8-15-9-22-27(39(4)5)28(42)20(31(38)45)12-33(22,46)30(44)24(15)29(25)43/h10,15-16,18,21-22,27,41-43,46H,6-9,11-14H2,1-5H3,(H2,38,45)/t15-,16+,18?,21?,22-,27-,33-/m0/s1
InChIKeyCZCPYPXLANLUDX-BYYBLZFVSA-N
XLogP4.31
TPSA147.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.74
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-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

(4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137103812
(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137103836
(4S,4aS,5aR,12aR)-8-[[butyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817402
7-(cyclobutylidenemethyl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505032
4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505068
(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 58077585
(4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817282
(4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl-(2-methyl-2-phenylpropyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817661
4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505073
(3S,8S,9S,11R)-8-(dimethylamino)-5,7,17,19-tetrahydroxy-15-[[(1-methylcyclohexyl)amino]methyl]-2-oxo-14-(trifluoromethyl)-4-oxapentacyclo[9.8.0.03,5.03,9.013,18]nonadeca-1(19),6,13,15,17-pentaene-6-carboxamide
CID 89016250
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815880
(4S,4aS,5aR,12aR)-8-[[cyclopropyl(ethyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816351

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (CID 126663935) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide is CCN(Cc1cc(O)c2c(c1C(F)(F)F)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C[C@@]3(O)C(=O)C1=C2O)C[C@H]1CC2CC1C2(C)C.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The InChIKey is CZCPYPXLANLUDX-BYYBLZFVSA-N. The full InChI is InChI=1S/C34H44F3N3O6/c1-6-40(13-16-7-18-11-21(16)32(18,2)3)14-17-10-23(41)25-19(26(17)34(35,36)37)8-15-9-22-27(39(4)5)28(42)20(31(38)45)12-33(22,46)30(44)24(15)29(25)43/h10,15-16,18,21-22,27,41-43,46H,6-9,11-14H2,1-5H3,(H2,38,45)/t15-,16+,18?,21?,22-,27-,33-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide has a molecular weight of 647.74 g/mol, XLogP of 4.31, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 126663935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).