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

C28H38N4O7 — CID 137476289

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

(4aS,5aS,12aR)-9-(diethylaminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137476289) has the molecular formula C28H38N4O7 and a molecular weight of 542.63 g/mol. Its IUPAC name is (4aS,5aS,12aR)-9-(diethylaminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aS,12aR)-9-(diethylaminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137476289
• Molecular Formula: C28H38N4O7
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.27
• IUPAC Name: (4aS,5aS,12aR)-9-(diethylaminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCN(CC)Cc1cc(N(C)C)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/C28H38N4O7/c1-7-32(8-2)12-14-11-17(30(3)4)15-9-13-10-16-21(31(5)6)24(35)20(27(29)38)26(37)28(16,39)25(36)18(13)23(34)19(15)22(14)33/h11,13,16,21,33-34,37,39H,7-10,12H2,1-6H3,(H2,29,38)/t13-,16+,21?,28+/m1/s1
• InChIKey: ZCIWHLPQXCYBJT-SQIFUJJGSA-N
• XLogP: 0.87
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,5aS,12aR)-9-(diethylaminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137476289) is (4aS,5aS,12aR)-9-(diethylaminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aS,12aR)-9-(diethylaminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(CC)Cc1cc(N(C)C)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,5aS,12aR)-9-(diethylaminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is ZCIWHLPQXCYBJT-SQIFUJJGSA-N. The full InChI is InChI=1S/C28H38N4O7/c1-7-32(8-2)12-14-11-17(30(3)4)15-9-13-10-16-21(31(5)6)24(35)20(27(29)38)26(37)28(16,39)25(36)18(13)23(34)19(15)22(14)33/h11,13,16,21,33-34,37,39H,7-10,12H2,1-6H3,(H2,29,38)/t13-,16+,21?,28+/m1/s1.

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

(4aS,5aS,12aR)-9-(diethylaminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 542.63 g/mol, XLogP of 0.87, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aS,12aR)-9-(diethylaminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137476289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).