(4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H35N3O7 — CID 58632409

About (4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58632409) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is (4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58632409
• Molecular Formula: C31H35N3O7
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.25
• IUPAC Name: (4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCc1cc(-c2ccc(N(C)C)cc2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C31H35N3O7/c1-6-14-11-18(15-7-9-17(10-8-15)33(2)3)19-12-16-13-20-24(34(4)5)27(37)23(30(32)40)29(39)31(20,41)28(38)21(16)26(36)22(19)25(14)35/h7-11,16,20,24,35-36,39,41H,6,12-13H2,1-5H3,(H2,32,40)/t16-,20-,24?,31-/m0/s1
• InChIKey: FMENZXMOKCFHIW-LLRUYAIISA-N
• XLogP: 2.26
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58632409) is (4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCc1cc(-c2ccc(N(C)C)cc2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of (4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is FMENZXMOKCFHIW-LLRUYAIISA-N. The full InChI is InChI=1S/C31H35N3O7/c1-6-14-11-18(15-7-9-17(10-8-15)33(2)3)19-12-16-13-20-24(34(4)5)27(37)23(30(32)40)29(39)31(20,41)28(38)21(16)26(36)22(19)25(14)35/h7-11,16,20,24,35-36,39,41H,6,12-13H2,1-5H3,(H2,32,40)/t16-,20-,24?,31-/m0/s1.

What are the key properties of (4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 2.26, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58632409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).