(4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C25H32N4O7 — CID 56987979

About (4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 56987979) has the molecular formula C25H32N4O7 and a molecular weight of 500.55 g/mol. Its IUPAC name is (4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 56987979
• Molecular Formula: C25H32N4O7
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.23
• IUPAC Name: (4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(C)CNc1cc(N)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C25H32N4O7/c1-9(2)8-28-14-7-13(26)19(30)16-11(14)5-10-6-12-18(29(3)4)21(32)17(24(27)35)23(34)25(12,36)22(33)15(10)20(16)31/h7,9-10,12,15,17-18,28,30,36H,5-6,8,26H2,1-4H3,(H2,27,35)/t10?,12?,15?,17?,18-,25-/m0/s1
• InChIKey: IEZOREVQLJCMBS-QEPSSARFSA-N
• XLogP: -0.48
• TPSA: 193.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 56987979) is (4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)CNc1cc(N)c(O)c2c1CC1CC3[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 (4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is IEZOREVQLJCMBS-QEPSSARFSA-N. The full InChI is InChI=1S/C25H32N4O7/c1-9(2)8-28-14-7-13(26)19(30)16-11(14)5-10-6-12-18(29(3)4)21(32)17(24(27)35)23(34)25(12,36)22(33)15(10)20(16)31/h7,9-10,12,15,17-18,28,30,36H,5-6,8,26H2,1-4H3,(H2,27,35)/t10?,12?,15?,17?,18-,25-/m0/s1.

What are the key properties of (4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 500.55 g/mol, XLogP of -0.48, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 56987979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).