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

C26H26F3N5O7 — CID 140505531

IUPAC(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNc2ncc(C(F)(F)F)[nH]2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C26H26F3N5O7/c1-34(2)13-5-10(7-31-24-32-8-15(33-24)26(27,28)29)19(36)17-12(13)4-9-3-11-6-14(35)18(23(30)40)22(39)25(11,41)21(38)16(9)20(17)37/h5,8-9,11,36-37,39,41H,3-4,6-7H2,1-2H3,(H2,30,40)(H2,31,32,33)/t9-,11+,25+/m1/s1
InChIKeyUEZHJOWIBQFSRS-PDISFODASA-N
MW577.52 g/mol
LogP1.84
Rot. Bonds5

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

(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140505531) has the molecular formula C26H26F3N5O7 and a molecular weight of 577.52 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID140505531
Molecular FormulaC26H26F3N5O7
Molecular Weight577.52 g/mol
Exact Mass577.18
IUPAC Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNc2ncc(C(F)(F)F)[nH]2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C26H26F3N5O7/c1-34(2)13-5-10(7-31-24-32-8-15(33-24)26(27,28)29)19(36)17-12(13)4-9-3-11-6-14(35)18(23(30)40)22(39)25(11,41)21(38)16(9)20(17)37/h5,8-9,11,36-37,39,41H,3-4,6-7H2,1-2H3,(H2,30,40)(H2,31,32,33)/t9-,11+,25+/m1/s1
InChIKeyUEZHJOWIBQFSRS-PDISFODASA-N
XLogP1.84
TPSA202.10 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 51.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[5-(trifluoromethyl)-1H-imidazol-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)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140505531) is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CNc2ncc(C(F)(F)F)[nH]2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is UEZHJOWIBQFSRS-PDISFODASA-N. The full InChI is InChI=1S/C26H26F3N5O7/c1-34(2)13-5-10(7-31-24-32-8-15(33-24)26(27,28)29)19(36)17-12(13)4-9-3-11-6-14(35)18(23(30)40)22(39)25(11,41)21(38)16(9)20(17)37/h5,8-9,11,36-37,39,41H,3-4,6-7H2,1-2H3,(H2,30,40)(H2,31,32,33)/t9-,11+,25+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 577.52 g/mol, XLogP of 1.84, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).