(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H36N4O7 — CID 91385065

About (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91385065) has the molecular formula C31H36N4O7 and a molecular weight of 576.65 g/mol. Its IUPAC name is (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91385065
• Molecular Formula: C31H36N4O7
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.26
• IUPAC Name: (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(NCCc2ccccc2)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C31H36N4O7/c1-34(2)20-14-19(33-11-10-15-8-6-5-7-9-15)25(36)22-17(20)12-16-13-18-24(35(3)4)27(38)23(30(32)41)29(40)31(18,42)28(39)21(16)26(22)37/h5-9,14,16,18,21,23-24,33,36,42H,10-13H2,1-4H3,(H2,32,41)/t16-,18-,21?,23?,24?,31-/m0/s1
• InChIKey: ILPKYJJKFKLOOE-BSVOLDFSSA-N
• XLogP: 0.59
• TPSA: 170.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91385065) is (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(NCCc2ccccc2)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is ILPKYJJKFKLOOE-BSVOLDFSSA-N. The full InChI is InChI=1S/C31H36N4O7/c1-34(2)20-14-19(33-11-10-15-8-6-5-7-9-15)25(36)22-17(20)12-16-13-18-24(35(3)4)27(38)23(30(32)41)29(40)31(18,42)28(39)21(16)26(22)37/h5-9,14,16,18,21,23-24,33,36,42H,10-13H2,1-4H3,(H2,32,41)/t16-,18-,21?,23?,24?,31-/m0/s1.

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

(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 576.65 g/mol, XLogP of 0.59, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91385065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).