4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methoxymethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H30N2O8 — CID 123918157

About 4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methoxymethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methoxymethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123918157) has the molecular formula C29H30N2O8 and a molecular weight of 534.57 g/mol. Its IUPAC name is 4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methoxymethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methoxymethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123918157
• Molecular Formula: C29H30N2O8
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.20
• IUPAC Name: 4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methoxymethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: COCc1cccc(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)C(=O)C4(O)C(=O)C2C3=O)c1
• InChI: InChI=1S/C29H30N2O8/c1-31(2)23-18-11-15-10-17-16(14-6-4-5-13(9-14)12-39-3)7-8-19(32)21(17)24(33)20(15)26(35)29(18,38)27(36)22(25(23)34)28(30)37/h4-9,15,18,20,22-23,32,38H,10-12H2,1-3H3,(H2,30,37)
• InChIKey: UKEUVXCVXPYTMG-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 164.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methoxymethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123918157) is 4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methoxymethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for 4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methoxymethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COCc1cccc(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)C(=O)C4(O)C(=O)C2C3=O)c1.

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

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

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

4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methoxymethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 534.57 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methoxymethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123918157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).