4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C32H39N3O8 — CID 70796955

About 4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 70796955) has the molecular formula C32H39N3O8 and a molecular weight of 593.68 g/mol. Its IUPAC name is 4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
• PubChem CID: 70796955
• Molecular Formula: C32H39N3O8
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.27
• IUPAC Name: 4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
• SMILES: CC1CCN(Cc2ccoc2-c2ccc(O)c3c2CC2CC4C(N(C)C)C(O)=C(C(N)=O)C(O)(O)C4C(=O)C2=C3O)CC1
• InChI: InChI=1S/C32H39N3O8/c1-15-6-9-35(10-7-15)14-16-8-11-43-30(16)18-4-5-21(36)23-19(18)12-17-13-20-24(28(38)22(17)27(23)37)32(41,42)25(31(33)40)29(39)26(20)34(2)3/h4-5,8,11,15,17,20,24,26,36-37,39,41-42H,6-7,9-10,12-14H2,1-3H3,(H2,33,40)
• InChIKey: OPCMYILJIZEUKW-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 180.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 70796955) is 4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CC1CCN(Cc2ccoc2-c2ccc(O)c3c2CC2CC4C(N(C)C)C(O)=C(C(N)=O)C(O)(O)C4C(=O)C2=C3O)CC1.

What is the InChIKey of 4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The InChIKey is OPCMYILJIZEUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O8/c1-15-6-9-35(10-7-15)14-16-8-11-43-30(16)18-4-5-21(36)23-19(18)12-17-13-20-24(28(38)22(17)27(23)37)32(41,42)25(31(33)40)29(39)26(20)34(2)3/h4-5,8,11,15,17,20,24,26,36-37,39,41-42H,6-7,9-10,12-14H2,1-3H3,(H2,33,40).

What are the key properties of 4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 593.68 g/mol, XLogP of 2.45, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 70796955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).