4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H32N4O7 — CID 76843477

About 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 76843477) has the molecular formula C28H32N4O7 and a molecular weight of 536.59 g/mol. Its IUPAC name is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 76843477
• Molecular Formula: C28H32N4O7
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.23
• IUPAC Name: 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(CNCc5cccn5C)c4CC3CC12
• InChI: InChI=1S/C28H32N4O7/c1-31(2)22-17-10-14-9-16-13(11-30-12-15-5-4-8-32(15)3)6-7-18(33)20(16)23(34)19(14)25(36)28(17,39)26(37)21(24(22)35)27(29)38/h4-8,14,17,22,30,33-34,37,39H,9-12H2,1-3H3,(H2,29,38)
• InChIKey: KRZIBBVNRKNLMB-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 178.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 76843477) is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(CNCc5cccn5C)c4CC3CC12.

What is the InChIKey of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is KRZIBBVNRKNLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O7/c1-31(2)22-17-10-14-9-16-13(11-30-12-15-5-4-8-32(15)3)6-7-18(33)20(16)23(34)19(14)25(36)28(17,39)26(37)21(24(22)35)27(29)38/h4-8,14,17,22,30,33-34,37,39H,9-12H2,1-3H3,(H2,29,38).

What are the key properties of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 536.59 g/mol, XLogP of 0.59, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 76843477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).