[(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium

C31H39F3N3O7+ — CID 162601318

IUPAC[(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium
SMILESCN(C)[C@@H]1C(=O)C(C([NH3+])=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CNCC5(C)CCCCC5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C31H38F3N3O7/c1-29(7-5-4-6-8-29)13-36-12-15-11-18(38)20-16(22(15)31(32,33)34)9-14-10-17-23(37(2)3)25(40)21(28(35)43)27(42)30(17,44)26(41)19(14)24(20)39/h11,14,17,23,36,38-39,42,44H,4-10,12-13H2,1-3H3,(H2,35,43)/p+1/t14-,17-,23-,30-/m0/s1
InChIKeyVZEAUJJQBHXRBU-ALDKRDSJSA-O
MW622.66 g/mol
LogP2.33
Rot. Bonds6

About [(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium

[(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium (PubChem CID 162601318) has the molecular formula C31H39F3N3O7+ and a molecular weight of 622.66 g/mol. Its IUPAC name is [(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium.

Molecular Properties

Compound Name[(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium
PubChem CID162601318
Molecular FormulaC31H39F3N3O7+
Molecular Weight622.66 g/mol
Exact Mass622.27
IUPAC Name[(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium
SMILESCN(C)[C@@H]1C(=O)C(C([NH3+])=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CNCC5(C)CCCCC5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C31H38F3N3O7/c1-29(7-5-4-6-8-29)13-36-12-15-11-18(38)20-16(22(15)31(32,33)34)9-14-10-17-23(37(2)3)25(40)21(28(35)43)27(42)30(17,44)26(41)19(14)24(20)39/h11,14,17,23,36,38-39,42,44H,4-10,12-13H2,1-3H3,(H2,35,43)/p+1/t14-,17-,23-,30-/m0/s1
InChIKeyVZEAUJJQBHXRBU-ALDKRDSJSA-O
XLogP2.33
TPSA175.04 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.66
LogP ≤ 52.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67818500
(4S,4aS,5aR,12aR)-8-[(cyclopentylmethylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817440
(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-[[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
(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)-7-chloro-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815529
(4S,4aS,5aR,12aR)-8-[(1-adamantylmethylamino)methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816984
(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,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[(2-methylpropylamino)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 72713006
(4S,4aS,5aR,12aR)-7-chloro-8-[(cycloheptylmethylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815682
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-(methylaminomethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 72713869
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126663990

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium?
The IUPAC name of [(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium (CID 162601318) is [(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium.
What is the SMILES notation for [(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium?
The canonical SMILES for [(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium is CN(C)[C@@H]1C(=O)C(C([NH3+])=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CNCC5(C)CCCCC5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of [(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium?
The InChIKey is VZEAUJJQBHXRBU-ALDKRDSJSA-O. The full InChI is InChI=1S/C31H38F3N3O7/c1-29(7-5-4-6-8-29)13-36-12-15-11-18(38)20-16(22(15)31(32,33)34)9-14-10-17-23(37(2)3)25(40)21(28(35)43)27(42)30(17,44)26(41)19(14)24(20)39/h11,14,17,23,36,38-39,42,44H,4-10,12-13H2,1-3H3,(H2,35,43)/p+1/t14-,17-,23-,30-/m0/s1.
What are the key properties of [(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium?
[(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium has a molecular weight of 622.66 g/mol, XLogP of 2.33, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium is sourced from PubChem (CID 162601318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).