(4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H40N4O8 — CID 136595492

About (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 136595492) has the molecular formula C30H40N4O8 and a molecular weight of 584.67 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 136595492
• Molecular Formula: C30H40N4O8
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.28
• IUPAC Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CON=C(C)c1cc(CNCC(C)(C)C)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)C1C2=O
• InChI: InChI=1S/C30H40N4O8/c1-13(33-42-7)16-9-15(11-32-12-29(2,3)4)23(35)20-17(16)8-14-10-18-22(34(5)6)25(37)21(28(31)40)27(39)30(18,41)26(38)19(14)24(20)36/h9,14,18-19,21-22,32,35,41H,8,10-12H2,1-7H3,(H2,31,40)/t14-,18-,19?,21?,22-,30-/m1/s1
• InChIKey: WILZNEUCRXKNFN-MZTXNGHXSA-N
• XLogP: 0.37
• TPSA: 188.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 136595492) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CON=C(C)c1cc(CNCC(C)(C)C)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)C1C2=O.

What is the InChIKey of (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is WILZNEUCRXKNFN-MZTXNGHXSA-N. The full InChI is InChI=1S/C30H40N4O8/c1-13(33-42-7)16-9-15(11-32-12-29(2,3)4)23(35)20-17(16)8-14-10-18-22(34(5)6)25(37)21(28(31)40)27(39)30(18,41)26(38)19(14)24(20)36/h9,14,18-19,21-22,32,35,41H,8,10-12H2,1-7H3,(H2,31,40)/t14-,18-,19?,21?,22-,30-/m1/s1.

What are the key properties of (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 584.67 g/mol, XLogP of 0.37, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 136595492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).