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

C35H43N3O8 — CID 123614619

About 9-tert-butyl-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

9-tert-butyl-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123614619) has the molecular formula C35H43N3O8 and a molecular weight of 633.74 g/mol. Its IUPAC name is 9-tert-butyl-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-tert-butyl-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123614619
• Molecular Formula: C35H43N3O8
• Molecular Weight: 633.74 g/mol
• Exact Mass: 633.31
• IUPAC Name: 9-tert-butyl-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: COc1ccc(CN(C)C)cc1-c1cc(C(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
• InChI: InChI=1S/C35H43N3O8/c1-34(2,3)22-14-18(19-11-16(15-37(4)5)9-10-23(19)46-8)20-12-17-13-21-27(38(6)7)30(41)26(33(36)44)32(43)35(21,45)31(42)24(17)29(40)25(20)28(22)39/h9-11,14,17,21,24,26-27,39,45H,12-13,15H2,1-8H3,(H2,36,44)
• InChIKey: IAASZUBPCRENBX-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 167.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.74
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 9-tert-butyl-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123614619) is 9-tert-butyl-4-(dimethylamino)-7-[5-[(dimethylamino)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 9-tert-butyl-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 9-tert-butyl-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1ccc(CN(C)C)cc1-c1cc(C(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O.

What is the InChIKey of 9-tert-butyl-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is IAASZUBPCRENBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O8/c1-34(2,3)22-14-18(19-11-16(15-37(4)5)9-10-23(19)46-8)20-12-17-13-21-27(38(6)7)30(41)26(33(36)44)32(43)35(21,45)31(42)24(17)29(40)25(20)28(22)39/h9-11,14,17,21,24,26-27,39,45H,12-13,15H2,1-8H3,(H2,36,44).

What are the key properties of 9-tert-butyl-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

9-tert-butyl-4-(dimethylamino)-7-[5-[(dimethylamino)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 633.74 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-tert-butyl-4-(dimethylamino)-7-[5-[(dimethylamino)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 123614619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).