7-[8-(9H-carbazol-4-yl)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid

C30H27N5O4 — CID 172990375

About 7-[8-(9H-carbazol-4-yl)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid

7-[8-(9H-carbazol-4-yl)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid (PubChem CID 172990375) has the molecular formula C30H27N5O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is 7-[8-(9H-carbazol-4-yl)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[8-(9H-carbazol-4-yl)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid
• PubChem CID: 172990375
• Molecular Formula: C30H27N5O4
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.21
• IUPAC Name: 7-[8-(9H-carbazol-4-yl)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid
• SMILES: Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCCCCC(=O)O)c2cc1-c1cccc2[nH]c3ccccc3c12
• InChI: InChI=1S/C30H27N5O4/c1-17-15-23-24(16-20(17)18-10-8-12-22-26(18)19-9-5-6-11-21(19)31-22)35(14-7-3-2-4-13-25(36)37)28-27(32-23)29(38)34-30(39)33-28/h5-6,8-12,15-16,31H,2-4,7,13-14H2,1H3,(H,36,37)(H,34,38,39)
• InChIKey: LIDUFABUWYSDQM-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 133.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[8-(9H-carbazol-4-yl)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid?

The IUPAC name of 7-[8-(9H-carbazol-4-yl)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid (CID 172990375) is 7-[8-(9H-carbazol-4-yl)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid.

What is the SMILES notation for 7-[8-(9H-carbazol-4-yl)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid?

The canonical SMILES for 7-[8-(9H-carbazol-4-yl)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCCCCC(=O)O)c2cc1-c1cccc2[nH]c3ccccc3c12.

What is the InChIKey of 7-[8-(9H-carbazol-4-yl)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid?

The InChIKey is LIDUFABUWYSDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4/c1-17-15-23-24(16-20(17)18-10-8-12-22-26(18)19-9-5-6-11-21(19)31-22)35(14-7-3-2-4-13-25(36)37)28-27(32-23)29(38)34-30(39)33-28/h5-6,8-12,15-16,31H,2-4,7,13-14H2,1H3,(H,36,37)(H,34,38,39).

What are the key properties of 7-[8-(9H-carbazol-4-yl)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid?

7-[8-(9H-carbazol-4-yl)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid has a molecular weight of 521.58 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[8-(9H-carbazol-4-yl)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid is sourced from PubChem (CID 172990375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).