(4aS,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H30F3N5O8 — CID 137475489

IUPAC(4aS,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNc2nc(C(F)(F)F)co2)c(O)c2c1C[C@@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O
InChIInChI=1S/C28H30F3N5O8/c1-35(2)14-7-11(8-33-26-34-15(9-44-26)28(29,30)31)20(37)17-12(14)5-10-6-13-19(36(3)4)22(39)18(25(32)42)24(41)27(13,43)23(40)16(10)21(17)38/h7,9-10,13,19,37-38,41,43H,5-6,8H2,1-4H3,(H2,32,42)(H,33,34)/t10-,13+,19?,27-/m1/s1
InChIKeyCEXWVNOFZVEEPI-GJPSBZNDSA-N
MW621.57 g/mol
LogP1.65
Rot. Bonds6

About (4aS,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137475489) has the molecular formula C28H30F3N5O8 and a molecular weight of 621.57 g/mol. Its IUPAC name is (4aS,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID137475489
Molecular FormulaC28H30F3N5O8
Molecular Weight621.57 g/mol
Exact Mass621.20
IUPAC Name(4aS,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNc2nc(C(F)(F)F)co2)c(O)c2c1C[C@@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O
InChIInChI=1S/C28H30F3N5O8/c1-35(2)14-7-11(8-33-26-34-15(9-44-26)28(29,30)31)20(37)17-12(14)5-10-6-13-19(36(3)4)22(39)18(25(32)42)24(41)27(13,43)23(40)16(10)21(17)38/h7,9-10,13,19,37-38,41,43H,5-6,8H2,1-4H3,(H2,32,42)(H,33,34)/t10-,13+,19?,27-/m1/s1
InChIKeyCEXWVNOFZVEEPI-GJPSBZNDSA-N
XLogP1.65
TPSA202.69 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.57
LogP ≤ 51.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4aS,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropanoylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653901
(4aS,5aR,12aR)-9-[(tert-butylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59725509
(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(1,1,1-trifluoropropan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653984
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(ethylaminomethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653996
(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476272
(4S,12aR)-4,7-bis(dimethylamino)-9-[[[2-(dimethylamino)acetyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54703443
(4S,4aS,5aR,12aR)-9-[(cyclopropylmethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653925
(4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-3-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476109
(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632434
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59979757
4,7-bis(dimethylamino)-9-(3,3-dimethylbutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146914663
4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methylcyclopentanecarbonyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 72653992

Frequently Asked Questions

What is the IUPAC name of (4aS,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137475489) is (4aS,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CNc2nc(C(F)(F)F)co2)c(O)c2c1C[C@@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4aS,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is CEXWVNOFZVEEPI-GJPSBZNDSA-N. The full InChI is InChI=1S/C28H30F3N5O8/c1-35(2)14-7-11(8-33-26-34-15(9-44-26)28(29,30)31)20(37)17-12(14)5-10-6-13-19(36(3)4)22(39)18(25(32)42)24(41)27(13,43)23(40)16(10)21(17)38/h7,9-10,13,19,37-38,41,43H,5-6,8H2,1-4H3,(H2,32,42)(H,33,34)/t10-,13+,19?,27-/m1/s1.
What are the key properties of (4aS,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 621.57 g/mol, XLogP of 1.65, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137475489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).