(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H32F3N3O7 — CID 123512512

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CNC5(C)CCC5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H32F3N3O7/c1-26(5-4-6-26)33-10-12-9-15(35)17-13(19(12)28(29,30)31)7-11-8-14-20(34(2)3)22(37)18(25(32)40)24(39)27(14,41)23(38)16(11)21(17)36/h9,11,14,16,18,20,33,35,41H,4-8,10H2,1-3H3,(H2,32,40)/t11-,14-,16?,18?,20-,27-/m0/s1
InChIKeyYUDMWURLQATQTE-CKMWLHDQSA-N
MW579.57 g/mol
LogP0.92
Rot. Bonds5

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123512512) has the molecular formula C28H32F3N3O7 and a molecular weight of 579.57 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123512512
Molecular FormulaC28H32F3N3O7
Molecular Weight579.57 g/mol
Exact Mass579.22
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CNC5(C)CCC5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H32F3N3O7/c1-26(5-4-6-26)33-10-12-9-15(35)17-13(19(12)28(29,30)31)7-11-8-14-20(34(2)3)22(37)18(25(32)40)24(39)27(14,41)23(38)16(11)21(17)36/h9,11,14,16,18,20,33,35,41H,4-8,10H2,1-3H3,(H2,32,40)/t11-,14-,16?,18?,20-,27-/m0/s1
InChIKeyYUDMWURLQATQTE-CKMWLHDQSA-N
XLogP0.92
TPSA167.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.57
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123841837
(4S,4aS,5aR,12aS)-8-(butylaminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123589325
(4S,4aS,5aR,12aS)-8-[(benzylamino)methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123436025
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123651712
(4S,4aS,5aR,12aS)-8-[[cyclobutyl(ethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123521109
(4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123994099
(4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123883880
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123754225
(4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123853314
(4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123281743
(4S,4aS,5aR,12aS)-8-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123568768
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123237009

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123512512) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CNC5(C)CCC5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is YUDMWURLQATQTE-CKMWLHDQSA-N. The full InChI is InChI=1S/C28H32F3N3O7/c1-26(5-4-6-26)33-10-12-9-15(35)17-13(19(12)28(29,30)31)7-11-8-14-20(34(2)3)22(37)18(25(32)40)24(39)27(14,41)23(38)16(11)21(17)36/h9,11,14,16,18,20,33,35,41H,4-8,10H2,1-3H3,(H2,32,40)/t11-,14-,16?,18?,20-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 579.57 g/mol, XLogP of 0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123512512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).