(4-methylphenyl) N-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)carbamate

C27H24N2O9 — CID 54723095

About (4-methylphenyl) N-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)carbamate

(4-methylphenyl) N-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)carbamate (PubChem CID 54723095) has the molecular formula C27H24N2O9 and a molecular weight of 520.49 g/mol. Its IUPAC name is (4-methylphenyl) N-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)carbamate.

Molecular Properties

• Compound Name: (4-methylphenyl) N-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)carbamate
• PubChem CID: 54723095
• Molecular Formula: C27H24N2O9
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.15
• IUPAC Name: (4-methylphenyl) N-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)carbamate
• SMILES: Cc1ccc(OC(=O)Nc2ccc(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)cc1
• InChI: InChI=1S/C27H24N2O9/c1-11-2-4-14(5-3-11)38-26(36)29-16-6-7-17(30)20-15(16)9-12-8-13-10-18(31)21(25(28)35)24(34)27(13,37)23(33)19(12)22(20)32/h2-7,12-13,30,32,34,37H,8-10H2,1H3,(H2,28,35)(H,29,36)
• InChIKey: NMXJOVQVTCIKPM-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 196.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) N-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)carbamate?

The IUPAC name of (4-methylphenyl) N-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)carbamate (CID 54723095) is (4-methylphenyl) N-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)carbamate.

What is the SMILES notation for (4-methylphenyl) N-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)carbamate?

The canonical SMILES for (4-methylphenyl) N-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)carbamate is Cc1ccc(OC(=O)Nc2ccc(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)cc1.

What is the InChIKey of (4-methylphenyl) N-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)carbamate?

The InChIKey is NMXJOVQVTCIKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O9/c1-11-2-4-14(5-3-11)38-26(36)29-16-6-7-17(30)20-15(16)9-12-8-13-10-18(31)21(25(28)35)24(34)27(13,37)23(33)19(12)22(20)32/h2-7,12-13,30,32,34,37H,8-10H2,1H3,(H2,28,35)(H,29,36).

What are the key properties of (4-methylphenyl) N-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)carbamate?

(4-methylphenyl) N-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)carbamate has a molecular weight of 520.49 g/mol, XLogP of 2.34, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl) N-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)carbamate is sourced from PubChem (CID 54723095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).