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

C33H40N4O8 — CID 123230299

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

4-(dimethylamino)-7-[5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123230299) has the molecular formula C33H40N4O8 and a molecular weight of 620.70 g/mol. Its IUPAC name is 4-(dimethylamino)-7-[5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-7-[5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123230299
• Molecular Formula: C33H40N4O8
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.28
• IUPAC Name: 4-(dimethylamino)-7-[5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: COc1ccc(CNCCN(C)C)cc1-c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
• InChI: InChI=1S/C33H40N4O8/c1-36(2)11-10-35-15-16-6-9-23(45-5)19(12-16)18-7-8-22(38)25-20(18)13-17-14-21-27(37(3)4)29(40)26(32(34)43)31(42)33(21,44)30(41)24(17)28(25)39/h6-9,12,17,21,24,26-27,35,38,44H,10-11,13-15H2,1-5H3,(H2,34,43)
• InChIKey: BJLXYRKLFQPXIJ-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 179.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 4-(dimethylamino)-7-[5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123230299) is 4-(dimethylamino)-7-[5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for 4-(dimethylamino)-7-[5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1ccc(CNCCN(C)C)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)-7-[5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is BJLXYRKLFQPXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O8/c1-36(2)11-10-35-15-16-6-9-23(45-5)19(12-16)18-7-8-22(38)25-20(18)13-17-14-21-27(37(3)4)29(40)26(32(34)43)31(42)33(21,44)30(41)24(17)28(25)39/h6-9,12,17,21,24,26-27,35,38,44H,10-11,13-15H2,1-5H3,(H2,34,43).

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

4-(dimethylamino)-7-[5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 620.70 g/mol, XLogP of 0.19, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-7-[5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123230299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).