(2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-4-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide

C29H36N4O9 — CID 54732648

About (2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-4-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide

(2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-4-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 54732648) has the molecular formula C29H36N4O9 and a molecular weight of 584.63 g/mol. Its IUPAC name is (2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-4-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-4-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide
• PubChem CID: 54732648
• Molecular Formula: C29H36N4O9
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.25
• IUPAC Name: (2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-4-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide
• SMILES: COc1cc(NC(=O)[C@H]2CCCCN2C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H36N4O9/c1-32(2)21-14-10-12-9-13-17(42-4)11-15(31-28(40)16-7-5-6-8-33(16)3)22(34)19(13)23(35)18(12)25(37)29(14,41)26(38)20(24(21)36)27(30)39/h11-12,14,16,21,34-35,38,41H,5-10H2,1-4H3,(H2,30,39)(H,31,40)/t12-,14-,16+,21-,29-/m0/s1
• InChIKey: QPQVXXOCDVGDBD-VNTXGVOASA-N
• XLogP: 0.40
• TPSA: 202.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-4-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide?

The IUPAC name of (2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-4-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide (CID 54732648) is (2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-4-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-4-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-4-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide is COc1cc(NC(=O)[C@H]2CCCCN2C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-4-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide?

The InChIKey is QPQVXXOCDVGDBD-VNTXGVOASA-N. The full InChI is InChI=1S/C29H36N4O9/c1-32(2)21-14-10-12-9-13-17(42-4)11-15(31-28(40)16-7-5-6-8-33(16)3)22(34)19(13)23(35)18(12)25(37)29(14,41)26(38)20(24(21)36)27(30)39/h11-12,14,16,21,34-35,38,41H,5-10H2,1-4H3,(H2,30,39)(H,31,40)/t12-,14-,16+,21-,29-/m0/s1.

What are the key properties of (2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-4-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide?

(2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-4-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 584.63 g/mol, XLogP of 0.40, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-4-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 54732648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).