4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C33H33N3O8S — CID 54719152

IUPAC4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCc1sc(Cc2ccc3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C2C3C)nc1-c1ccccc1
InChIInChI=1S/C33H33N3O8S/c1-13-17-11-10-16(12-18-35-24(14(2)45-18)15-8-6-5-7-9-15)26(37)20(17)27(38)21-19(13)28(39)23-25(36(3)4)29(40)22(32(34)43)31(42)33(23,44)30(21)41/h5-11,13,19,23,25,28,37-39,42,44H,12H2,1-4H3,(H2,34,43)
InChIKeyZLYZCVCEAZYXIO-UHFFFAOYSA-N
MW631.71 g/mol
LogP2.52
Rot. Bonds5

About 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54719152) has the molecular formula C33H33N3O8S and a molecular weight of 631.71 g/mol. Its IUPAC name is 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54719152
Molecular FormulaC33H33N3O8S
Molecular Weight631.71 g/mol
Exact Mass631.20
IUPAC Name4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCc1sc(Cc2ccc3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C2C3C)nc1-c1ccccc1
InChIInChI=1S/C33H33N3O8S/c1-13-17-11-10-16(12-18-35-24(14(2)45-18)15-8-6-5-7-9-15)26(37)20(17)27(38)21-19(13)28(39)23-25(36(3)4)29(40)22(32(34)43)31(42)33(23,44)30(21)41/h5-11,13,19,23,25,28,37-39,42,44H,12H2,1-4H3,(H2,34,43)
InChIKeyZLYZCVCEAZYXIO-UHFFFAOYSA-N
XLogP2.52
TPSA194.51 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 52.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-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 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54719152) is 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is Cc1sc(Cc2ccc3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C2C3C)nc1-c1ccccc1.
What is the InChIKey of 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is ZLYZCVCEAZYXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O8S/c1-13-17-11-10-16(12-18-35-24(14(2)45-18)15-8-6-5-7-9-15)26(37)20(17)27(38)21-19(13)28(39)23-25(36(3)4)29(40)22(32(34)43)31(42)33(23,44)30(21)41/h5-11,13,19,23,25,28,37-39,42,44H,12H2,1-4H3,(H2,34,43).
What are the key properties of 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 631.71 g/mol, XLogP of 2.52, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54719152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).