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

C28H30F3N5O7S — CID 59653884

IUPAC(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNc2nc(C(F)(F)F)cs2)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/C28H30F3N5O7S/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-/m0/s1
InChIKeyNAWPYZMRHGDWHN-OVHXMISQSA-N
MW637.64 g/mol
LogP2.12
Rot. Bonds6

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

(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59653884) has the molecular formula C28H30F3N5O7S and a molecular weight of 637.64 g/mol. Its IUPAC name is (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID59653884
Molecular FormulaC28H30F3N5O7S
Molecular Weight637.64 g/mol
Exact Mass637.18
IUPAC Name(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNc2nc(C(F)(F)F)cs2)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/C28H30F3N5O7S/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-/m0/s1
InChIKeyNAWPYZMRHGDWHN-OVHXMISQSA-N
XLogP2.12
TPSA189.55 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.64
LogP ≤ 52.12
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,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59653884) is (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CNc2nc(C(F)(F)F)cs2)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,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is NAWPYZMRHGDWHN-OVHXMISQSA-N. The full InChI is InChI=1S/C28H30F3N5O7S/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-/m0/s1.
What are the key properties of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 637.64 g/mol, XLogP of 2.12, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59653884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).