5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one

C34H44N8O2 — CID 171624168

About 5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one

5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one (PubChem CID 171624168) has the molecular formula C34H44N8O2 and a molecular weight of 596.78 g/mol. Its IUPAC name is 5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one
• PubChem CID: 171624168
• Molecular Formula: C34H44N8O2
• Molecular Weight: 596.78 g/mol
• Exact Mass: 596.36
• IUPAC Name: 5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(n3)N(c3cccc(N5C(=O)CCC5(C)C)n3)[C@@H]3CC(C)(C)OC[C@]43C)cc2)CC1
• InChI: InChI=1S/C34H44N8O2/c1-32(2)15-14-29(43)42(32)28-9-7-8-27(37-28)41-26-20-33(3,4)44-22-34(26,5)25-21-35-31(38-30(25)41)36-23-10-12-24(13-11-23)40-18-16-39(6)17-19-40/h7-13,21,26H,14-20,22H2,1-6H3,(H,35,36,38)/t26-,34-/m1/s1
• InChIKey: JZQPOJHOELWGIZ-OOXUFLSTSA-N
• XLogP: 5.25
• TPSA: 89.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.78
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one?

The IUPAC name of 5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one (CID 171624168) is 5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one.

What is the SMILES notation for 5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one?

The canonical SMILES for 5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one is CN1CCN(c2ccc(Nc3ncc4c(n3)N(c3cccc(N5C(=O)CCC5(C)C)n3)[C@@H]3CC(C)(C)OC[C@]43C)cc2)CC1.

What is the InChIKey of 5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one?

The InChIKey is JZQPOJHOELWGIZ-OOXUFLSTSA-N. The full InChI is InChI=1S/C34H44N8O2/c1-32(2)15-14-29(43)42(32)28-9-7-8-27(37-28)41-26-20-33(3,4)44-22-34(26,5)25-21-35-31(38-30(25)41)36-23-10-12-24(13-11-23)40-18-16-39(6)17-19-40/h7-13,21,26H,14-20,22H2,1-6H3,(H,35,36,38)/t26-,34-/m1/s1.

What are the key properties of 5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one?

5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 596.78 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 171624168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).