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

C33H34FN5O7S — CID 59653823

IUPAC(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNc2nc(-c3ccc(F)cc3)cs2)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/C33H34FN5O7S/c1-38(2)21-11-16(12-36-32-37-20(13-47-32)14-5-7-17(34)8-6-14)26(40)23-18(21)9-15-10-19-25(39(3)4)28(42)24(31(35)45)30(44)33(19,46)29(43)22(15)27(23)41/h5-8,11,13,15,19,25,40-41,44,46H,9-10,12H2,1-4H3,(H2,35,45)(H,36,37)/t15-,19-,25?,33-/m0/s1
InChIKeyUPFYAHCJMHNQGV-BAMFSVSMSA-N
MW663.73 g/mol
LogP2.90
Rot. Bonds7

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

(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59653823) has the molecular formula C33H34FN5O7S and a molecular weight of 663.73 g/mol. Its IUPAC name is (4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID59653823
Molecular FormulaC33H34FN5O7S
Molecular Weight663.73 g/mol
Exact Mass663.22
IUPAC Name(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNc2nc(-c3ccc(F)cc3)cs2)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/C33H34FN5O7S/c1-38(2)21-11-16(12-36-32-37-20(13-47-32)14-5-7-17(34)8-6-14)26(40)23-18(21)9-15-10-19-25(39(3)4)28(42)24(31(35)45)30(44)33(19,46)29(43)22(15)27(23)41/h5-8,11,13,15,19,25,40-41,44,46H,9-10,12H2,1-4H3,(H2,35,45)(H,36,37)/t15-,19-,25?,33-/m0/s1
InChIKeyUPFYAHCJMHNQGV-BAMFSVSMSA-N
XLogP2.90
TPSA189.55 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.73
LogP ≤ 52.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59653823) is (4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-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)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CNc2nc(-c3ccc(F)cc3)cs2)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 (4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is UPFYAHCJMHNQGV-BAMFSVSMSA-N. The full InChI is InChI=1S/C33H34FN5O7S/c1-38(2)21-11-16(12-36-32-37-20(13-47-32)14-5-7-17(34)8-6-14)26(40)23-18(21)9-15-10-19-25(39(3)4)28(42)24(31(35)45)30(44)33(19,46)29(43)22(15)27(23)41/h5-8,11,13,15,19,25,40-41,44,46H,9-10,12H2,1-4H3,(H2,35,45)(H,36,37)/t15-,19-,25?,33-/m0/s1.
What are the key properties of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 663.73 g/mol, XLogP of 2.90, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59653823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).