(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H28N4O6 — CID 67628752

IUPAC(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=C1C(C(N)=O)=C(O)C[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(-c5cncn5C)c(O)c4C(O)=C3C(=O)[C@]12O
InChIInChI=1S/C26H28N4O6/c1-11-19(25(27)35)18(31)7-13-5-12-6-14-16(29(2)3)8-15(17-9-28-10-30(17)4)22(32)21(14)23(33)20(12)24(34)26(11,13)36/h8-10,12-13,31-33,36H,1,5-7H2,2-4H3,(H2,27,35)/t12-,13+,26+/m1/s1
InChIKeyAWYBFOUKLRDFRR-ZCDIYMNCSA-N
MW492.53 g/mol
LogP1.88
Rot. Bonds3

About (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67628752) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID67628752
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=C1C(C(N)=O)=C(O)C[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(-c5cncn5C)c(O)c4C(O)=C3C(=O)[C@]12O
InChIInChI=1S/C26H28N4O6/c1-11-19(25(27)35)18(31)7-13-5-12-6-14-16(29(2)3)8-15(17-9-28-10-30(17)4)22(32)21(14)23(33)20(12)24(34)26(11,13)36/h8-10,12-13,31-33,36H,1,5-7H2,2-4H3,(H2,27,35)/t12-,13+,26+/m1/s1
InChIKeyAWYBFOUKLRDFRR-ZCDIYMNCSA-N
XLogP1.88
TPSA162.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-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)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67628752) is (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C=C1C(C(N)=O)=C(O)C[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(-c5cncn5C)c(O)c4C(O)=C3C(=O)[C@]12O.
What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is AWYBFOUKLRDFRR-ZCDIYMNCSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-11-19(25(27)35)18(31)7-13-5-12-6-14-16(29(2)3)8-15(17-9-28-10-30(17)4)22(32)21(14)23(33)20(12)24(34)26(11,13)36/h8-10,12-13,31-33,36H,1,5-7H2,2-4H3,(H2,27,35)/t12-,13+,26+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 492.53 g/mol, XLogP of 1.88, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-methylidene-9-(3-methylimidazol-4-yl)-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67628752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).