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

C35H31F3N4O9 — CID 58461447

IUPAC(4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)Nc6ccc(OC(F)(F)F)cc6)cc5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C35H31F3N4O9/c1-42(2)27-22-14-16-13-21-20(15-3-5-17(6-4-15)40-33(49)41-18-7-9-19(10-8-18)51-35(36,37)38)11-12-23(43)25(21)28(44)24(16)30(46)34(22,50)31(47)26(29(27)45)32(39)48/h3-12,16,22,27,43-44,47,50H,13-14H2,1-2H3,(H2,39,48)(H2,40,41,49)/t16-,22-,27?,34-/m1/s1
InChIKeyNCNSVYPRIJYKQB-GJQBCRJTSA-N
MW708.65 g/mol
LogP4.17
Rot. Bonds6

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

(4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461447) has the molecular formula C35H31F3N4O9 and a molecular weight of 708.65 g/mol. Its IUPAC name is (4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58461447
Molecular FormulaC35H31F3N4O9
Molecular Weight708.65 g/mol
Exact Mass708.20
IUPAC Name(4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)Nc6ccc(OC(F)(F)F)cc6)cc5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C35H31F3N4O9/c1-42(2)27-22-14-16-13-21-20(15-3-5-17(6-4-15)40-33(49)41-18-7-9-19(10-8-18)51-35(36,37)38)11-12-23(43)25(21)28(44)24(16)30(46)34(22,50)31(47)26(29(27)45)32(39)48/h3-12,16,22,27,43-44,47,50H,13-14H2,1-2H3,(H2,39,48)(H2,40,41,49)/t16-,22-,27?,34-/m1/s1
InChIKeyNCNSVYPRIJYKQB-GJQBCRJTSA-N
XLogP4.17
TPSA211.75 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.65
LogP ≤ 54.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461447) is (4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)Nc6ccc(OC(F)(F)F)cc6)cc5)c4C[C@@H]3C[C@H]12.
What is the InChIKey of (4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is NCNSVYPRIJYKQB-GJQBCRJTSA-N. The full InChI is InChI=1S/C35H31F3N4O9/c1-42(2)27-22-14-16-13-21-20(15-3-5-17(6-4-15)40-33(49)41-18-7-9-19(10-8-18)51-35(36,37)38)11-12-23(43)25(21)28(44)24(16)30(46)34(22,50)31(47)26(29(27)45)32(39)48/h3-12,16,22,27,43-44,47,50H,13-14H2,1-2H3,(H2,39,48)(H2,40,41,49)/t16-,22-,27?,34-/m1/s1.
What are the key properties of (4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 708.65 g/mol, XLogP of 4.17, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).