4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-[(3-methylphenyl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H30N2O8 — CID 118504996

About 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-[(3-methylphenyl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-[(3-methylphenyl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 118504996) has the molecular formula C29H30N2O8 and a molecular weight of 534.57 g/mol. Its IUPAC name is 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-[(3-methylphenyl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-[(3-methylphenyl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 118504996
• Molecular Formula: C29H30N2O8
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.20
• IUPAC Name: 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-[(3-methylphenyl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: Cc1cccc(CC2c3cccc(O)c3C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C32)c1
• InChI: InChI=1S/C29H30N2O8/c1-12-6-4-7-13(10-12)11-15-14-8-5-9-16(32)17(14)23(33)19-18(15)24(34)21-22(31(2)3)25(35)20(28(30)38)27(37)29(21,39)26(19)36/h4-10,15,18,21-22,24,32-34,37,39H,11H2,1-3H3,(H2,30,38)
• InChIKey: ZUSREECUDPKCJC-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 181.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-[(3-methylphenyl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 118504996) is 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-[(3-methylphenyl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-[(3-methylphenyl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is Cc1cccc(CC2c3cccc(O)c3C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C32)c1.

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

The InChIKey is ZUSREECUDPKCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O8/c1-12-6-4-7-13(10-12)11-15-14-8-5-9-16(32)17(14)23(33)19-18(15)24(34)21-22(31(2)3)25(35)20(28(30)38)27(37)29(21,39)26(19)36/h4-10,15,18,21-22,24,32-34,37,39H,11H2,1-3H3,(H2,30,38).

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

4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-[(3-methylphenyl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 534.57 g/mol, XLogP of 1.03, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-[(3-methylphenyl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 118504996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).