(4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C24H28N4O7 — CID 123207715

IUPAC(4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)/C=N/c1ccc(O)c2c1C[C@@H]1C[C@@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C24H28N4O7/c1-27(2)9-26-13-5-6-14(29)16-11(13)7-10-8-12-18(28(3)4)20(31)17(23(25)34)22(33)24(12,35)21(32)15(10)19(16)30/h5-6,9-10,12,15,17-18,29,35H,7-8H2,1-4H3,(H2,25,34)/b26-9+/t10-,12-,15?,17?,18?,24-/m1/s1
InChIKeyOOKZDTIXYKLGFU-OWRSABIASA-N
MW484.51 g/mol
LogP-0.91
Rot. Bonds4

About (4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123207715) has the molecular formula C24H28N4O7 and a molecular weight of 484.51 g/mol. Its IUPAC name is (4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123207715
Molecular FormulaC24H28N4O7
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Name(4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)/C=N/c1ccc(O)c2c1C[C@@H]1C[C@@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C24H28N4O7/c1-27(2)9-26-13-5-6-14(29)16-11(13)7-10-8-12-18(28(3)4)20(31)17(23(25)34)22(33)24(12,35)21(32)15(10)19(16)30/h5-6,9-10,12,15,17-18,29,35H,7-8H2,1-4H3,(H2,25,34)/b26-9+/t10-,12-,15?,17?,18?,24-/m1/s1
InChIKeyOOKZDTIXYKLGFU-OWRSABIASA-N
XLogP-0.91
TPSA170.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(dimethylaminodiazenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136611205
(4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123281375
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580
(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541
(4R,4aR,5aS,12aR)-7-bromo-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90939654
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-3-methylbut-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90986015
(4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91570697
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797746
methyl 8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 123809833
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90735050
4-(dimethylamino)-10,12a-dihydroxy-7-[[methoxy(methyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123641770

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123207715) is (4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)/C=N/c1ccc(O)c2c1C[C@@H]1C[C@@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is OOKZDTIXYKLGFU-OWRSABIASA-N. The full InChI is InChI=1S/C24H28N4O7/c1-27(2)9-26-13-5-6-14(29)16-11(13)7-10-8-12-18(28(3)4)20(31)17(23(25)34)22(33)24(12,35)21(32)15(10)19(16)30/h5-6,9-10,12,15,17-18,29,35H,7-8H2,1-4H3,(H2,25,34)/b26-9+/t10-,12-,15?,17?,18?,24-/m1/s1.
What are the key properties of (4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 484.51 g/mol, XLogP of -0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123207715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).