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

C26H26F3N5O7 — CID 91420871

IUPAC(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-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)C1C2=O
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/h5,8-9,11,16,18,36,41H,3-4,6-7H2,1-2H3,(H2,30,40)(H2,31,32,33)/t9-,11+,16?,18?,25+/m1/s1
InChIKeyBPMCLGMHJJROCE-OGZKNXAPSA-N
MW577.52 g/mol
LogP0.75
Rot. Bonds5

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

(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91420871) has the molecular formula C26H26F3N5O7 and a molecular weight of 577.52 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91420871
Molecular FormulaC26H26F3N5O7
Molecular Weight577.52 g/mol
Exact Mass577.18
IUPAC Name(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-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)C1C2=O
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/h5,8-9,11,16,18,36,41H,3-4,6-7H2,1-2H3,(H2,30,40)(H2,31,32,33)/t9-,11+,16?,18?,25+/m1/s1
InChIKeyBPMCLGMHJJROCE-OGZKNXAPSA-N
XLogP0.75
TPSA195.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.52
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aR,12aS)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90759522
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91077718
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123145864
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(imidazol-1-ylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123322605
4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1H-imidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123520608
4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1H-imidazol-2-yl)-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123550915
(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
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57120247
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59603195
(4S,4aS,5aR,12aR)-9-[(4-tert-butylimidazol-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 60016323
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67628752
(4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 68746461

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91420871) is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-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)C1C2=O.
What is the InChIKey of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is BPMCLGMHJJROCE-OGZKNXAPSA-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/h5,8-9,11,16,18,36,41H,3-4,6-7H2,1-2H3,(H2,30,40)(H2,31,32,33)/t9-,11+,16?,18?,25+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 577.52 g/mol, XLogP of 0.75, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91420871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).