6-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11(16),12,14-heptaene-13-carboxylic acid

C29H25N9O3 — CID 67608634

About 6-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11(16),12,14-heptaene-13-carboxylic acid

6-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11(16),12,14-heptaene-13-carboxylic acid (PubChem CID 67608634) has the molecular formula C29H25N9O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is 6-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11(16),12,14-heptaene-13-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11(16),12,14-heptaene-13-carboxylic acid
• PubChem CID: 67608634
• Molecular Formula: C29H25N9O3
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.21
• IUPAC Name: 6-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11(16),12,14-heptaene-13-carboxylic acid
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)n5c(nc4n3)c3cc(C(=O)O)ccc3n5-c3ccccn3)cc2)CC1
• InChI: InChI=1S/C29H25N9O3/c1-35-12-14-36(15-13-35)20-8-6-19(7-9-20)32-29-31-17-22-25(34-29)33-26-21-16-18(28(40)41)5-10-23(21)37(38(26)27(22)39)24-4-2-3-11-30-24/h2-11,16-17H,12-15H2,1H3,(H,40,41)(H,31,32,34)
• InChIKey: OBAPKRWEFMJJSJ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 133.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11(16),12,14-heptaene-13-carboxylic acid?

The IUPAC name of 6-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11(16),12,14-heptaene-13-carboxylic acid (CID 67608634) is 6-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11(16),12,14-heptaene-13-carboxylic acid.

What is the SMILES notation for 6-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11(16),12,14-heptaene-13-carboxylic acid?

The canonical SMILES for 6-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11(16),12,14-heptaene-13-carboxylic acid is CN1CCN(c2ccc(Nc3ncc4c(=O)n5c(nc4n3)c3cc(C(=O)O)ccc3n5-c3ccccn3)cc2)CC1.

What is the InChIKey of 6-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11(16),12,14-heptaene-13-carboxylic acid?

The InChIKey is OBAPKRWEFMJJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N9O3/c1-35-12-14-36(15-13-35)20-8-6-19(7-9-20)32-29-31-17-22-25(34-29)33-26-21-16-18(28(40)41)5-10-23(21)37(38(26)27(22)39)24-4-2-3-11-30-24/h2-11,16-17H,12-15H2,1H3,(H,40,41)(H,31,32,34).

What are the key properties of 6-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11(16),12,14-heptaene-13-carboxylic acid?

6-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11(16),12,14-heptaene-13-carboxylic acid has a molecular weight of 547.58 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11(16),12,14-heptaene-13-carboxylic acid is sourced from PubChem (CID 67608634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).