(4aS,5aR,12aS)-9-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H25N3O7 — CID 136639540

IUPAC(4aS,5aR,12aS)-9-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(-c2ccccn2)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C26H25N3O7/c1-29(2)16-10-13(15-5-3-4-6-28-15)14-8-11-7-12-9-17(30)20(25(27)35)24(34)26(12,36)23(33)18(11)22(32)19(14)21(16)31/h3-6,10-12,18,20,31,36H,7-9H2,1-2H3,(H2,27,35)/t11-,12+,18?,20?,26+/m1/s1
InChIKeyXBZVORJMZOIGPT-ABKHKTOWSA-N
MW491.50 g/mol
LogP0.45
Rot. Bonds3

About (4aS,5aR,12aS)-9-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-9-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 136639540) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is (4aS,5aR,12aS)-9-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-9-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID136639540
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Name(4aS,5aR,12aS)-9-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(-c2ccccn2)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C26H25N3O7/c1-29(2)16-10-13(15-5-3-4-6-28-15)14-8-11-7-12-9-17(30)20(25(27)35)24(34)26(12,36)23(33)18(11)22(32)19(14)21(16)31/h3-6,10-12,18,20,31,36H,7-9H2,1-2H3,(H2,27,35)/t11-,12+,18?,20?,26+/m1/s1
InChIKeyXBZVORJMZOIGPT-ABKHKTOWSA-N
XLogP0.45
TPSA167.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5aR,12aS)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136656650
(4aS,5aR,12aS)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136624474
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90970283
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2-phenylethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90717006
(4aS,5aR,12aS)-7-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90799938
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(3-oxobut-1-enyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90872887
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(3-phenylprop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91605829
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-trimethylsilylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91089753
(4aS,5aR,12aS)-9-[(cyclopentylamino)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90691390
S-ethyl N-[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamothioate
CID 91295705
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91042140
(4aS,5aR,12aS)-7-(dimethylamino)-9-(3,3-dimethylbut-1-ynyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91414953

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-9-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-9-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 136639540) is (4aS,5aR,12aS)-9-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-9-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-9-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(-c2ccccn2)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.
What is the InChIKey of (4aS,5aR,12aS)-9-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is XBZVORJMZOIGPT-ABKHKTOWSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-29(2)16-10-13(15-5-3-4-6-28-15)14-8-11-7-12-9-17(30)20(25(27)35)24(34)26(12,36)23(33)18(11)22(32)19(14)21(16)31/h3-6,10-12,18,20,31,36H,7-9H2,1-2H3,(H2,27,35)/t11-,12+,18?,20?,26+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-9-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-9-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-9-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 136639540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).