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

C33H38N4O8 — CID 118580052

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

(4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[3-(dimethylamino)propylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 118580052) has the molecular formula C33H38N4O8 and a molecular weight of 618.69 g/mol. Its IUPAC name is (4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[3-(dimethylamino)propylcarbamoyl]phenyl]-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-[3-[3-(dimethylamino)propylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 118580052
• Molecular Formula: C33H38N4O8
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.27
• IUPAC Name: (4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[3-(dimethylamino)propylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)CCCNC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1
• InChI: InChI=1S/C33H38N4O8/c1-36(2)12-6-11-35-32(44)17-8-5-7-16(13-17)19-9-10-22(38)24-20(19)14-18-15-21-26(37(3)4)28(40)25(31(34)43)30(42)33(21,45)29(41)23(18)27(24)39/h5,7-10,13,18,21,26,38-39,42,45H,6,11-12,14-15H2,1-4H3,(H2,34,43)(H,35,44)/t18-,21-,26?,33-/m0/s1
• InChIKey: SYUGSIJPXDLTCQ-QZLZRLHPSA-N
• XLogP: 1.31
• TPSA: 193.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[3-(dimethylamino)propylcarbamoyl]phenyl]-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-[3-[3-(dimethylamino)propylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 118580052) is (4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[3-(dimethylamino)propylcarbamoyl]phenyl]-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-[3-[3-(dimethylamino)propylcarbamoyl]phenyl]-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-[3-[3-(dimethylamino)propylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)CCCNC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.

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

The InChIKey is SYUGSIJPXDLTCQ-QZLZRLHPSA-N. The full InChI is InChI=1S/C33H38N4O8/c1-36(2)12-6-11-35-32(44)17-8-5-7-16(13-17)19-9-10-22(38)24-20(19)14-18-15-21-26(37(3)4)28(40)25(31(34)43)30(42)33(21,45)29(41)23(18)27(24)39/h5,7-10,13,18,21,26,38-39,42,45H,6,11-12,14-15H2,1-4H3,(H2,34,43)(H,35,44)/t18-,21-,26?,33-/m0/s1.

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

(4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[3-(dimethylamino)propylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 618.69 g/mol, XLogP of 1.31, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[3-(dimethylamino)propylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 118580052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).