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

C29H32N4O8 — CID 123426860

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

4,7-bis(dimethylamino)-9-[(3-formylpyrrol-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123426860) has the molecular formula C29H32N4O8 and a molecular weight of 564.60 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-9-[(3-formylpyrrol-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4,7-bis(dimethylamino)-9-[(3-formylpyrrol-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123426860
• Molecular Formula: C29H32N4O8
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.22
• IUPAC Name: 4,7-bis(dimethylamino)-9-[(3-formylpyrrol-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(Cn2ccc(C=O)c2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
• InChI: InChI=1S/C29H32N4O8/c1-31(2)18-9-15(11-33-6-5-13(10-33)12-34)23(35)20-16(18)7-14-8-17-22(32(3)4)25(37)21(28(30)40)27(39)29(17,41)26(38)19(14)24(20)36/h5-6,9-10,12,14,17,19,21-22,35,41H,7-8,11H2,1-4H3,(H2,30,40)
• InChIKey: UFVGAPJEBYYTAJ-UHFFFAOYSA-N
• XLogP: -0.40
• TPSA: 180.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4,7-bis(dimethylamino)-9-[(3-formylpyrrol-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123426860) is 4,7-bis(dimethylamino)-9-[(3-formylpyrrol-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 4,7-bis(dimethylamino)-9-[(3-formylpyrrol-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4,7-bis(dimethylamino)-9-[(3-formylpyrrol-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(Cn2ccc(C=O)c2)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 4,7-bis(dimethylamino)-9-[(3-formylpyrrol-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is UFVGAPJEBYYTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O8/c1-31(2)18-9-15(11-33-6-5-13(10-33)12-34)23(35)20-16(18)7-14-8-17-22(32(3)4)25(37)21(28(30)40)27(39)29(17,41)26(38)19(14)24(20)36/h5-6,9-10,12,14,17,19,21-22,35,41H,7-8,11H2,1-4H3,(H2,30,40).

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

4,7-bis(dimethylamino)-9-[(3-formylpyrrol-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 564.60 g/mol, XLogP of -0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(dimethylamino)-9-[(3-formylpyrrol-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123426860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).