(4R)-4-methyl-3-[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]-1,3-oxazolidin-2-one

C32H40N8O3 — CID 171624084

About (4R)-4-methyl-3-[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]-1,3-oxazolidin-2-one

(4R)-4-methyl-3-[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]-1,3-oxazolidin-2-one (PubChem CID 171624084) has the molecular formula C32H40N8O3 and a molecular weight of 584.73 g/mol. Its IUPAC name is (4R)-4-methyl-3-[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]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-methyl-3-[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]-1,3-oxazolidin-2-one
• PubChem CID: 171624084
• Molecular Formula: C32H40N8O3
• Molecular Weight: 584.73 g/mol
• Exact Mass: 584.32
• IUPAC Name: (4R)-4-methyl-3-[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]-1,3-oxazolidin-2-one
• SMILES: C[C@@H]1COC(=O)N1c1cccc(N2c3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1
• InChI: InChI=1S/C32H40N8O3/c1-21-19-42-30(41)39(21)26-7-6-8-27(35-26)40-25-17-31(2,3)43-20-32(25,4)24-18-33-29(36-28(24)40)34-22-9-11-23(12-10-22)38-15-13-37(5)14-16-38/h6-12,18,21,25H,13-17,19-20H2,1-5H3,(H,33,34,36)/t21-,25-,32-/m1/s1
• InChIKey: LWNFPERPELKLRL-NZERDHAXSA-N
• XLogP: 4.69
• TPSA: 99.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.73
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-3-[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]-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-4-methyl-3-[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]-1,3-oxazolidin-2-one (CID 171624084) is (4R)-4-methyl-3-[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]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-4-methyl-3-[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]-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-4-methyl-3-[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]-1,3-oxazolidin-2-one is C[C@@H]1COC(=O)N1c1cccc(N2c3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1.

What is the InChIKey of (4R)-4-methyl-3-[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]-1,3-oxazolidin-2-one?

The InChIKey is LWNFPERPELKLRL-NZERDHAXSA-N. The full InChI is InChI=1S/C32H40N8O3/c1-21-19-42-30(41)39(21)26-7-6-8-27(35-26)40-25-17-31(2,3)43-20-32(25,4)24-18-33-29(36-28(24)40)34-22-9-11-23(12-10-22)38-15-13-37(5)14-16-38/h6-12,18,21,25H,13-17,19-20H2,1-5H3,(H,33,34,36)/t21-,25-,32-/m1/s1.

What are the key properties of (4R)-4-methyl-3-[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]-1,3-oxazolidin-2-one?

(4R)-4-methyl-3-[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]-1,3-oxazolidin-2-one has a molecular weight of 584.73 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-methyl-3-[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]-1,3-oxazolidin-2-one is sourced from PubChem (CID 171624084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).