methyl 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-14-carboxylate

C30H27N9O3 — CID 66623172

About methyl 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-14-carboxylate

methyl 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-14-carboxylate (PubChem CID 66623172) has the molecular formula C30H27N9O3 and a molecular weight of 561.61 g/mol. Its IUPAC name is methyl 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-14-carboxylate.

Molecular Properties

• Compound Name: methyl 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-14-carboxylate
• PubChem CID: 66623172
• Molecular Formula: C30H27N9O3
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.22
• IUPAC Name: methyl 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-14-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)n(-c1ccccn1)n1c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3nc21
• InChI: InChI=1S/C30H27N9O3/c1-36-13-15-37(16-14-36)21-9-7-20(8-10-21)33-30-32-18-23-26(35-30)34-27-22-11-6-19(29(41)42-2)17-24(22)38(39(27)28(23)40)25-5-3-4-12-31-25/h3-12,17-18H,13-16H2,1-2H3,(H,32,33,35)
• InChIKey: VYCPJJLKEXHRIG-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 122.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 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-14-carboxylate?

The IUPAC name of methyl 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-14-carboxylate (CID 66623172) is methyl 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-14-carboxylate.

What is the SMILES notation for methyl 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-14-carboxylate?

The canonical SMILES for methyl 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-14-carboxylate is COC(=O)c1ccc2c(c1)n(-c1ccccn1)n1c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3nc21.

What is the InChIKey of methyl 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-14-carboxylate?

The InChIKey is VYCPJJLKEXHRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N9O3/c1-36-13-15-37(16-14-36)21-9-7-20(8-10-21)33-30-32-18-23-26(35-30)34-27-22-11-6-19(29(41)42-2)17-24(22)38(39(27)28(23)40)25-5-3-4-12-31-25/h3-12,17-18H,13-16H2,1-2H3,(H,32,33,35).

What are the key properties of methyl 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-14-carboxylate?

methyl 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-14-carboxylate has a molecular weight of 561.61 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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-14-carboxylate is sourced from PubChem (CID 66623172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).