(4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

C29H25N3O8 — CID 54708382

IUPAC(4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4/C(=C\c4ccc(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/h3-10,18,21-22,24,33-35,38,40H,1-2H3,(H2,31,39)/b15-10+/t18-,21-,22+,24+,29+/m1/s1
InChIKeyCUQRINVUUYTHCS-XHHBXOJESA-N
MW543.53 g/mol
LogP0.80
Rot. Bonds3

About (4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

(4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 54708382) has the molecular formula C29H25N3O8 and a molecular weight of 543.53 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
PubChem CID54708382
Molecular FormulaC29H25N3O8
Molecular Weight543.53 g/mol
Exact Mass543.16
IUPAC Name(4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4/C(=C\c4ccc(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/h3-10,18,21-22,24,33-35,38,40H,1-2H3,(H2,31,39)/b15-10+/t18-,21-,22+,24+,29+/m1/s1
InChIKeyCUQRINVUUYTHCS-XHHBXOJESA-N
XLogP0.80
TPSA205.41 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54690775
(4R,4aS,5S,5aR,6Z,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 137475398
(4S,4aR,5S,5aS,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54728492
(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;chloride
CID 74764321
(4aR,5S,5aR,6Z,12aR)-6-[(4-ethynylphenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 58648124
(6Z)-1,5,10,11,12a-pentahydroxy-6-[(4-methylphenyl)methylidene]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 58647819
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);dihydrate
CID 173063311
(4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 67474432
(4R,4aR,5R,5aR,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrate
CID 135391175
(4S,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrate
CID 134081363
(4S,4aR,5S,5aR,6Z,12aR)-6-benzylidene-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide
CID 59995534
(4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 95566287

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 54708382) is (4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4/C(=C\c4ccc(C#N)cc4)[C@H]3[C@H](O)[C@@H]12.
What is the InChIKey of (4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The InChIKey is CUQRINVUUYTHCS-XHHBXOJESA-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/h3-10,18,21-22,24,33-35,38,40H,1-2H3,(H2,31,39)/b15-10+/t18-,21-,22+,24+,29+/m1/s1.
What are the key properties of (4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
(4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 543.53 g/mol, XLogP of 0.80, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6Z,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 54708382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).