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

C34H38N4O9 — CID 59158005

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

(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59158005) has the molecular formula C34H38N4O9 and a molecular weight of 646.70 g/mol. Its IUPAC name is (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 59158005
• Molecular Formula: C34H38N4O9
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.26
• IUPAC Name: (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(C(=O)NCCN6CCOCC6)c5)c4CC3CC12
• InChI: InChI=1S/C34H38N4O9/c1-37(2)27-22-16-19-15-21-20(17-4-3-5-18(14-17)33(45)36-8-9-38-10-12-47-13-11-38)6-7-23(39)25(21)28(40)24(19)30(42)34(22,46)31(43)26(29(27)41)32(35)44/h3-7,14,19,22,27,39-40,43,46H,8-13,15-16H2,1-2H3,(H2,35,44)(H,36,45)/t19?,22?,27-,34-/m0/s1
• InChIKey: TZBCEFDERJMHPL-WEINZEQVSA-N
• XLogP: 0.69
• TPSA: 202.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.70
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59158005) is (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-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)ccc(-c5cccc(C(=O)NCCN6CCOCC6)c5)c4CC3CC12.

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

The InChIKey is TZBCEFDERJMHPL-WEINZEQVSA-N. The full InChI is InChI=1S/C34H38N4O9/c1-37(2)27-22-16-19-15-21-20(17-4-3-5-18(14-17)33(45)36-8-9-38-10-12-47-13-11-38)6-7-23(39)25(21)28(40)24(19)30(42)34(22,46)31(43)26(29(27)41)32(35)44/h3-7,14,19,22,27,39-40,43,46H,8-13,15-16H2,1-2H3,(H2,35,44)(H,36,45)/t19?,22?,27-,34-/m0/s1.

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

(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 646.70 g/mol, XLogP of 0.69, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59158005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).