14-(2-hydroxyethoxy)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-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-heptaen-2-one

C31H31N9O3 — CID 66623788

About 14-(2-hydroxyethoxy)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-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-heptaen-2-one

14-(2-hydroxyethoxy)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-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-heptaen-2-one (PubChem CID 66623788) has the molecular formula C31H31N9O3 and a molecular weight of 577.65 g/mol. Its IUPAC name is 14-(2-hydroxyethoxy)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-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-heptaen-2-one.

Molecular Properties

• Compound Name: 14-(2-hydroxyethoxy)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-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-heptaen-2-one
• PubChem CID: 66623788
• Molecular Formula: C31H31N9O3
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.25
• IUPAC Name: 14-(2-hydroxyethoxy)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-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-heptaen-2-one
• SMILES: Cc1cc(Nc2ncc3c(=O)n4c(nc3n2)c2ccc(OCCO)cc2n4-c2ccccn2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C31H31N9O3/c1-20-17-21(6-9-25(20)38-13-11-37(2)12-14-38)34-31-33-19-24-28(36-31)35-29-23-8-7-22(43-16-15-41)18-26(23)39(40(29)30(24)42)27-5-3-4-10-32-27/h3-10,17-19,41H,11-16H2,1-2H3,(H,33,34,36)
• InChIKey: YQCGBXFISIWKOP-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 125.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
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 14-(2-hydroxyethoxy)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-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-heptaen-2-one?

The IUPAC name of 14-(2-hydroxyethoxy)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-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-heptaen-2-one (CID 66623788) is 14-(2-hydroxyethoxy)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-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-heptaen-2-one.

What is the SMILES notation for 14-(2-hydroxyethoxy)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-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-heptaen-2-one?

The canonical SMILES for 14-(2-hydroxyethoxy)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-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-heptaen-2-one is Cc1cc(Nc2ncc3c(=O)n4c(nc3n2)c2ccc(OCCO)cc2n4-c2ccccn2)ccc1N1CCN(C)CC1.

What is the InChIKey of 14-(2-hydroxyethoxy)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-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-heptaen-2-one?

The InChIKey is YQCGBXFISIWKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9O3/c1-20-17-21(6-9-25(20)38-13-11-37(2)12-14-38)34-31-33-19-24-28(36-31)35-29-23-8-7-22(43-16-15-41)18-26(23)39(40(29)30(24)42)27-5-3-4-10-32-27/h3-10,17-19,41H,11-16H2,1-2H3,(H,33,34,36).

What are the key properties of 14-(2-hydroxyethoxy)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-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-heptaen-2-one?

14-(2-hydroxyethoxy)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-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-heptaen-2-one has a molecular weight of 577.65 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(2-hydroxyethoxy)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-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-heptaen-2-one is sourced from PubChem (CID 66623788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).