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

C25H32N6O8 — CID 54738166

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

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2-hydrazinylacetyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54738166) has the molecular formula C25H32N6O8 and a molecular weight of 544.57 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2-hydrazinylacetyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2-hydrazinylacetyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54738166
• Molecular Formula: C25H32N6O8
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.23
• IUPAC Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2-hydrazinylacetyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(NC(=O)CNN)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/C25H32N6O8/c1-30(2)13-7-12(29-14(32)8-28-27)19(33)16-10(13)5-9-6-11-18(31(3)4)21(35)17(24(26)38)23(37)25(11,39)22(36)15(9)20(16)34/h7,9,11,18,28,33-34,37,39H,5-6,8,27H2,1-4H3,(H2,26,38)(H,29,32)/t9-,11-,18-,25-/m0/s1
• InChIKey: YKMRDSCFSFOPFJ-DQNUIZSNSA-N
• XLogP: -1.57
• TPSA: 231.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2-hydrazinylacetyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54738166) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2-hydrazinylacetyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2-hydrazinylacetyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NC(=O)CNN)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 (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2-hydrazinylacetyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is YKMRDSCFSFOPFJ-DQNUIZSNSA-N. The full InChI is InChI=1S/C25H32N6O8/c1-30(2)13-7-12(29-14(32)8-28-27)19(33)16-10(13)5-9-6-11-18(31(3)4)21(35)17(24(26)38)23(37)25(11,39)22(36)15(9)20(16)34/h7,9,11,18,28,33-34,37,39H,5-6,8,27H2,1-4H3,(H2,26,38)(H,29,32)/t9-,11-,18-,25-/m0/s1.

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

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2-hydrazinylacetyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 544.57 g/mol, XLogP of -1.57, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2-hydrazinylacetyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54738166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).