(4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[4-(trifluoromethoxy)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H30F3N3O8 — CID 58461219

IUPAC(4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[4-(trifluoromethoxy)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(-c2ccc(OC(F)(F)F)cc2)c(O)c2c1C[C@@H]1C[C@@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O
InChIInChI=1S/C30H30F3N3O8/c1-35(2)18-11-15(12-5-7-14(8-6-12)44-30(31,32)33)23(37)20-16(18)9-13-10-17-22(36(3)4)25(39)21(28(34)42)27(41)29(17,43)26(40)19(13)24(20)38/h5-8,11,13,17,22,37-38,41,43H,9-10H2,1-4H3,(H2,34,42)/t13-,17-,22?,29-/m1/s1
InChIKeyZOEQQQZCHHRJHX-YQIVHWSTSA-N
MW617.58 g/mol
LogP2.60
Rot. Bonds5

About (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[4-(trifluoromethoxy)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[4-(trifluoromethoxy)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461219) has the molecular formula C30H30F3N3O8 and a molecular weight of 617.58 g/mol. Its IUPAC name is (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[4-(trifluoromethoxy)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[4-(trifluoromethoxy)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58461219
Molecular FormulaC30H30F3N3O8
Molecular Weight617.58 g/mol
Exact Mass617.20
IUPAC Name(4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[4-(trifluoromethoxy)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(-c2ccc(OC(F)(F)F)cc2)c(O)c2c1C[C@@H]1C[C@@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O
InChIInChI=1S/C30H30F3N3O8/c1-35(2)18-11-15(12-5-7-14(8-6-12)44-30(31,32)33)23(37)20-16(18)9-13-10-17-22(36(3)4)25(39)21(28(34)42)27(41)29(17,43)26(40)19(13)24(20)38/h5-8,11,13,17,22,37-38,41,43H,9-10H2,1-4H3,(H2,34,42)/t13-,17-,22?,29-/m1/s1
InChIKeyZOEQQQZCHHRJHX-YQIVHWSTSA-N
XLogP2.60
TPSA173.86 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.58
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[4-(trifluoromethoxy)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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[4-(trifluoromethoxy)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[4-(trifluoromethoxy)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461219) is (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[4-(trifluoromethoxy)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[4-(trifluoromethoxy)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[4-(trifluoromethoxy)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(-c2ccc(OC(F)(F)F)cc2)c(O)c2c1C[C@@H]1C[C@@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[4-(trifluoromethoxy)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is ZOEQQQZCHHRJHX-YQIVHWSTSA-N. The full InChI is InChI=1S/C30H30F3N3O8/c1-35(2)18-11-15(12-5-7-14(8-6-12)44-30(31,32)33)23(37)20-16(18)9-13-10-17-22(36(3)4)25(39)21(28(34)42)27(41)29(17,43)26(40)19(13)24(20)38/h5-8,11,13,17,22,37-38,41,43H,9-10H2,1-4H3,(H2,34,42)/t13-,17-,22?,29-/m1/s1.
What are the key properties of (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[4-(trifluoromethoxy)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[4-(trifluoromethoxy)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 617.58 g/mol, XLogP of 2.60, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[4-(trifluoromethoxy)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).