(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H32F3N5O9 — CID 54687352

IUPAC(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C31H32F3N5O9/c1-38(2)18-11-17(37-29(46)36-13-5-7-14(8-6-13)48-31(32,33)34)23(40)20-15(18)9-12-10-16-22(39(3)4)25(42)21(28(35)45)27(44)30(16,47)26(43)19(12)24(20)41/h5-8,11-12,16,22,40-41,44,47H,9-10H2,1-4H3,(H2,35,45)(H2,36,37,46)/t12-,16-,22-,30-/m0/s1
InChIKeyPFZRQYQNSIFRSH-SUUFADNFSA-N
MW675.62 g/mol
LogP2.57
Rot. Bonds6

About (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54687352) has the molecular formula C31H32F3N5O9 and a molecular weight of 675.62 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54687352
Molecular FormulaC31H32F3N5O9
Molecular Weight675.62 g/mol
Exact Mass675.22
IUPAC Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C31H32F3N5O9/c1-38(2)18-11-17(37-29(46)36-13-5-7-14(8-6-13)48-31(32,33)34)23(40)20-15(18)9-12-10-16-22(39(3)4)25(42)21(28(35)45)27(44)30(16,47)26(43)19(12)24(20)41/h5-8,11-12,16,22,40-41,44,47H,9-10H2,1-4H3,(H2,35,45)(H2,36,37,46)/t12-,16-,22-,30-/m0/s1
InChIKeyPFZRQYQNSIFRSH-SUUFADNFSA-N
XLogP2.57
TPSA214.99 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.62
LogP ≤ 52.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54687352) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is PFZRQYQNSIFRSH-SUUFADNFSA-N. The full InChI is InChI=1S/C31H32F3N5O9/c1-38(2)18-11-17(37-29(46)36-13-5-7-14(8-6-13)48-31(32,33)34)23(40)20-15(18)9-12-10-16-22(39(3)4)25(42)21(28(35)45)27(44)30(16,47)26(43)19(12)24(20)41/h5-8,11-12,16,22,40-41,44,47H,9-10H2,1-4H3,(H2,35,45)(H2,36,37,46)/t12-,16-,22-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 675.62 g/mol, XLogP of 2.57, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54687352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).