(4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C30H28ClN5O6 — CID 59995505

About (4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995505) has the molecular formula C30H28ClN5O6 and a molecular weight of 590.04 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 59995505
• Molecular Formula: C30H28ClN5O6
• Molecular Weight: 590.04 g/mol
• Exact Mass: 589.17
• IUPAC Name: (4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(C#N)C(=O)C3=C(O)c4c(O)ccc(/C=C/c5ccc(Cl)cc5)c4C[C@@]3(N)C[C@@]12N
• InChI: InChI=1S/C30H28ClN5O6/c1-36(2)24-23(39)20(27(33)42)25(40)29(13-32)26(41)21-22(38)19-17(11-28(21,34)12-30(24,29)35)15(7-10-18(19)37)6-3-14-4-8-16(31)9-5-14/h3-10,24,37-38,40H,11-12,34-35H2,1-2H3,(H2,33,42)/b6-3+/t24-,28-,29+,30-/m1/s1
• InChIKey: YYFWOTCUSPWAJO-YHDCZWKSSA-N
• XLogP: 1.73
• TPSA: 216.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.04
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995505) is (4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(C#N)C(=O)C3=C(O)c4c(O)ccc(/C=C/c5ccc(Cl)cc5)c4C[C@@]3(N)C[C@@]12N.

What is the InChIKey of (4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is YYFWOTCUSPWAJO-YHDCZWKSSA-N. The full InChI is InChI=1S/C30H28ClN5O6/c1-36(2)24-23(39)20(27(33)42)25(40)29(13-32)26(41)21-22(38)19-17(11-28(21,34)12-30(24,29)35)15(7-10-18(19)37)6-3-14-4-8-16(31)9-5-14/h3-10,24,37-38,40H,11-12,34-35H2,1-2H3,(H2,33,42)/b6-3+/t24-,28-,29+,30-/m1/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 590.04 g/mol, XLogP of 1.73, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).