1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C23H23F3N2O6 — CID 70801795

IUPAC1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(ccc(CNCCC(F)(F)F)c4O)CC3CC2CC1=O
InChIInChI=1S/C23H23F3N2O6/c24-23(25,26)3-4-28-8-10-2-1-9-5-11-6-12-7-13(29)17(22(27)34)21(33)16(12)20(32)15(11)19(31)14(9)18(10)30/h1-2,11-12,16,28,30-31,33H,3-8H2,(H2,27,34)
InChIKeyOKUHVORRHYGVMS-UHFFFAOYSA-N
MW480.44 g/mol
LogP2.35
Rot. Bonds5

About 1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 70801795) has the molecular formula C23H23F3N2O6 and a molecular weight of 480.44 g/mol. Its IUPAC name is 1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID70801795
Molecular FormulaC23H23F3N2O6
Molecular Weight480.44 g/mol
Exact Mass480.15
IUPAC Name1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(ccc(CNCCC(F)(F)F)c4O)CC3CC2CC1=O
InChIInChI=1S/C23H23F3N2O6/c24-23(25,26)3-4-28-8-10-2-1-9-5-11-6-12-7-13(29)17(22(27)34)21(33)16(12)20(32)15(11)19(31)14(9)18(10)30/h1-2,11-12,16,28,30-31,33H,3-8H2,(H2,27,34)
InChIKeyOKUHVORRHYGVMS-UHFFFAOYSA-N
XLogP2.35
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083202
1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118083535
1,10,11-trihydroxy-7-[(2-methylbutylamino)methyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082225
1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 71214265
(4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 163555865
(4aS,5aR,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647786
methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate
CID 158063407
(4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
CID 70832158
1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 162544181
(6aR,7aS)-5-fluoro-11,13,14-trihydroxy-2,9,12-trioxo-3-(propylamino)-3,4,6,6a,7,7a,8,11a-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide
CID 90005229
9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid
CID 166899144
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

Frequently Asked Questions

What is the IUPAC name of 1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of 1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 70801795) is 1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for 1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for 1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is NC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(ccc(CNCCC(F)(F)F)c4O)CC3CC2CC1=O.
What is the InChIKey of 1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is OKUHVORRHYGVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O6/c24-23(25,26)3-4-28-8-10-2-1-9-5-11-6-12-7-13(29)17(22(27)34)21(33)16(12)20(32)15(11)19(31)14(9)18(10)30/h1-2,11-12,16,28,30-31,33H,3-8H2,(H2,27,34).
What are the key properties of 1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 480.44 g/mol, XLogP of 2.35, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 70801795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).