4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C38H41N3O8 — CID 123622887

About 4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123622887) has the molecular formula C38H41N3O8 and a molecular weight of 667.76 g/mol. Its IUPAC name is 4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123622887
• Molecular Formula: C38H41N3O8
• Molecular Weight: 667.76 g/mol
• Exact Mass: 667.29
• IUPAC Name: 4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: COc1ccc(CNCCc2ccc(C)cc2)cc1-c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
• InChI: InChI=1S/C38H41N3O8/c1-19-5-7-20(8-6-19)13-14-40-18-21-9-12-28(49-4)24(15-21)23-10-11-27(42)30-25(23)16-22-17-26-32(41(2)3)34(44)31(37(39)47)36(46)38(26,48)35(45)29(22)33(30)43/h5-12,15,22,26,29,31-32,40,42,48H,13-14,16-18H2,1-4H3,(H2,39,47)
• InChIKey: JRLJPBNKDILSFH-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 176.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.76
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123622887) is 4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1ccc(CNCCc2ccc(C)cc2)cc1-c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O.

What is the InChIKey of 4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is JRLJPBNKDILSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O8/c1-19-5-7-20(8-6-19)13-14-40-18-21-9-12-28(49-4)24(15-21)23-10-11-27(42)30-25(23)16-22-17-26-32(41(2)3)34(44)31(37(39)47)36(46)38(26,48)35(45)29(22)33(30)43/h5-12,15,22,26,29,31-32,40,42,48H,13-14,16-18H2,1-4H3,(H2,39,47).

What are the key properties of 4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 667.76 g/mol, XLogP of 2.18, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123622887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).