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

C32H30FN3O7S — CID 160872231

IUPAC(4aS,5aR,12aR)-7-(dimethylamino)-9-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CCc2nc(-c3ccc(F)cc3)cs2)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/C32H30FN3O7S/c1-36(2)21-11-15(5-8-23-35-20(13-44-23)14-3-6-18(33)7-4-14)27(38)25-19(21)10-16-9-17-12-22(37)26(31(34)42)30(41)32(17,43)29(40)24(16)28(25)39/h3-4,6-7,11,13,16-17,38-39,41,43H,5,8-10,12H2,1-2H3,(H2,34,42)/t16-,17+,32+/m1/s1
InChIKeyCCNRIBCFMLNCHN-LUFHRXKISA-N
MW619.67 g/mol
LogP3.54
Rot. Bonds6

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

(4aS,5aR,12aR)-7-(dimethylamino)-9-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 160872231) has the molecular formula C32H30FN3O7S and a molecular weight of 619.67 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-9-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(dimethylamino)-9-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID160872231
Molecular FormulaC32H30FN3O7S
Molecular Weight619.67 g/mol
Exact Mass619.18
IUPAC Name(4aS,5aR,12aR)-7-(dimethylamino)-9-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CCc2nc(-c3ccc(F)cc3)cs2)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/C32H30FN3O7S/c1-36(2)21-11-15(5-8-23-35-20(13-44-23)14-3-6-18(33)7-4-14)27(38)25-19(21)10-16-9-17-12-22(37)26(31(34)42)30(41)32(17,43)29(40)24(16)28(25)39/h3-4,6-7,11,13,16-17,38-39,41,43H,5,8-10,12H2,1-2H3,(H2,34,42)/t16-,17+,32+/m1/s1
InChIKeyCCNRIBCFMLNCHN-LUFHRXKISA-N
XLogP3.54
TPSA174.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.67
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-7-(dimethylamino)-9-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aR,12aR)-7-(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-oxazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58627668
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(trifluoromethyl)pentyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 161399001
(4aS,5aR,12aR)-9-(4,4-difluorobutyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158908312
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(3,4,5-trifluorophenyl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 157224502
2-methoxyethyl 3-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
CID 160712796
(4aS,5aR,12aR)-9-(3,4-difluorophenyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647875
9-(aminomethyl)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722932
7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722711
(12aR)-7-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 166139510
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-propanoyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54740274
2-[(10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-oxoacetic acid
CID 118554326
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-ynyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647366

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-9-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-9-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 160872231) is (4aS,5aR,12aR)-7-(dimethylamino)-9-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-9-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-9-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CCc2nc(-c3ccc(F)cc3)cs2)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)-9-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is CCNRIBCFMLNCHN-LUFHRXKISA-N. The full InChI is InChI=1S/C32H30FN3O7S/c1-36(2)21-11-15(5-8-23-35-20(13-44-23)14-3-6-18(33)7-4-14)27(38)25-19(21)10-16-9-17-12-22(37)26(31(34)42)30(41)32(17,43)29(40)24(16)28(25)39/h3-4,6-7,11,13,16-17,38-39,41,43H,5,8-10,12H2,1-2H3,(H2,34,42)/t16-,17+,32+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-9-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(dimethylamino)-9-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 619.67 g/mol, XLogP of 3.54, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(dimethylamino)-9-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 160872231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).