(4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

C29H25N3O8 — CID 91372977

IUPAC(4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)cccc4C(=Cc4ccc(C#N)cc4)[C@@H]3[C@@H](O)[C@H]12
InChIInChI=1S/C29H25N3O8/c1-32(2)22-21-24(35)18-15(10-12-6-8-13(11-30)9-7-12)14-4-3-5-16(33)17(14)23(34)19(18)26(37)29(21,40)27(38)20(25(22)36)28(31)39/h3-10,18-22,24,33,35,40H,1-2H3,(H2,31,39)/t18-,19?,20?,21-,22+,24+,29+/m0/s1
InChIKeyWXLOBSMJWGNNNW-UEVSPCOJSA-N
MW543.53 g/mol
LogP-0.29
Rot. Bonds3

About (4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 91372977) has the molecular formula C29H25N3O8 and a molecular weight of 543.53 g/mol. Its IUPAC name is (4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID91372977
Molecular FormulaC29H25N3O8
Molecular Weight543.53 g/mol
Exact Mass543.16
IUPAC Name(4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)cccc4C(=Cc4ccc(C#N)cc4)[C@@H]3[C@@H](O)[C@H]12
InChIInChI=1S/C29H25N3O8/c1-32(2)22-21-24(35)18-15(10-12-6-8-13(11-30)9-7-12)14-4-3-5-16(33)17(14)23(34)19(18)26(37)29(21,40)27(38)20(25(22)36)28(31)39/h3-10,18-22,24,33,35,40H,1-2H3,(H2,31,39)/t18-,19?,20?,21-,22+,24+,29+/m0/s1
InChIKeyWXLOBSMJWGNNNW-UEVSPCOJSA-N
XLogP-0.29
TPSA199.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aR,5S,5aS,12aS)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91358396
(4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123406936
6-benzylidene-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91338284
6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91115409
methyl 4-[[(5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-6,6a,7,11a-tetrahydro-5aH-tetracen-5-ylidene]methyl]benzoate
CID 91051509
(4S,4aR,5S,5aS,6Z,12aS)-4-(dimethylamino)-6-[(3-formylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123586895
(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-6-[(3,5-dimethylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91560411
(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91158627
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CID 91515713
(4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123397100
(4R,4aR,5R,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 129009876
[(4S,4aR,5S,5aS,6Z,12aS)-6-benzylidene-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] propanoate
CID 123613307

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 91372977) is (4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)cccc4C(=Cc4ccc(C#N)cc4)[C@@H]3[C@@H](O)[C@H]12.
What is the InChIKey of (4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is WXLOBSMJWGNNNW-UEVSPCOJSA-N. The full InChI is InChI=1S/C29H25N3O8/c1-32(2)22-21-24(35)18-15(10-12-6-8-13(11-30)9-7-12)14-4-3-5-16(33)17(14)23(34)19(18)26(37)29(21,40)27(38)20(25(22)36)28(31)39/h3-10,18-22,24,33,35,40H,1-2H3,(H2,31,39)/t18-,19?,20?,21-,22+,24+,29+/m0/s1.
What are the key properties of (4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 543.53 g/mol, XLogP of -0.29, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91372977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).