(4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C28H32F3N3O7 — CID 138509365

IUPAC(4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCCN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(O)cc(CN5CCCC5)c(OC(F)(F)F)c4C[C@H]3CC21
InChIInChI=1S/C28H32F3N3O7/c1-3-33(2)21-14-8-12-9-15-18(22(36)17(12)23(37)19(14)24(38)20(25(21)39)27(32)40)16(35)10-13(11-34-6-4-5-7-34)26(15)41-28(29,30)31/h10,12,14,19,21,35-36,39H,3-9,11H2,1-2H3,(H2,32,40)/t12-,14?,19?,21+/m1/s1
InChIKeyXETWMESWTPDGAX-LCLOJRGNSA-N
MW579.57 g/mol
LogP2.73
Rot. Bonds6

About (4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 138509365) has the molecular formula C28H32F3N3O7 and a molecular weight of 579.57 g/mol. Its IUPAC name is (4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID138509365
Molecular FormulaC28H32F3N3O7
Molecular Weight579.57 g/mol
Exact Mass579.22
IUPAC Name(4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCCN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(O)cc(CN5CCCC5)c(OC(F)(F)F)c4C[C@H]3CC21
InChIInChI=1S/C28H32F3N3O7/c1-3-33(2)21-14-8-12-9-15-18(22(36)17(12)23(37)19(14)24(38)20(25(21)39)27(32)40)16(35)10-13(11-34-6-4-5-7-34)26(15)41-28(29,30)31/h10,12,14,19,21,35-36,39H,3-9,11H2,1-2H3,(H2,32,40)/t12-,14?,19?,21+/m1/s1
InChIKeyXETWMESWTPDGAX-LCLOJRGNSA-N
XLogP2.73
TPSA153.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.57
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70796666
9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 162556992
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yloxy-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817714
(4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 89074557
4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 158516644
(4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70790686
9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
CID 77469106
4,7-bis(dimethylamino)-3,10,11-trihydroxy-9-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 147551599
(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 154504886
9-(2-amino-2-methyl-3-phenylpropyl)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 71104245
(4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 145496359

Frequently Asked Questions

What is the IUPAC name of (4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 138509365) is (4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CCN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(O)cc(CN5CCCC5)c(OC(F)(F)F)c4C[C@H]3CC21.
What is the InChIKey of (4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is XETWMESWTPDGAX-LCLOJRGNSA-N. The full InChI is InChI=1S/C28H32F3N3O7/c1-3-33(2)21-14-8-12-9-15-18(22(36)17(12)23(37)19(14)24(38)20(25(21)39)27(32)40)16(35)10-13(11-34-6-4-5-7-34)26(15)41-28(29,30)31/h10,12,14,19,21,35-36,39H,3-9,11H2,1-2H3,(H2,32,40)/t12-,14?,19?,21+/m1/s1.
What are the key properties of (4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
(4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 579.57 g/mol, XLogP of 2.73, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 138509365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).