(3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol

C33H53BrN4O2 — CID 172595989

About (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 172595989) has the molecular formula C33H53BrN4O2 and a molecular weight of 617.72 g/mol. Its IUPAC name is (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 172595989
• Molecular Formula: C33H53BrN4O2
• Molecular Weight: 617.72 g/mol
• Exact Mass: 616.34
• IUPAC Name: (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(OCC(C)(CCCC)CCCCC)nc(N3CCC[C@@](C)(O)C3)c2\1
• InChI: InChI=1S/C33H53BrN4O2/c1-9-13-15-18-32(7,17-14-10-2)22-40-31-36-28-24(6)27(34)29(35-23(5)11-3)25(12-4)26(28)30(37-31)38-20-16-19-33(8,39)21-38/h12,23,39H,9-11,13-22H2,1-8H3/b25-12-,35-29-/t23?,32?,33-/m1/s1
• InChIKey: NINOQCXGUQKDKL-DLTKFDCLSA-N
• XLogP: 8.77
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol (CID 172595989) is (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol is C/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(OCC(C)(CCCC)CCCCC)nc(N3CCC[C@@](C)(O)C3)c2\1.

What is the InChIKey of (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is NINOQCXGUQKDKL-DLTKFDCLSA-N. The full InChI is InChI=1S/C33H53BrN4O2/c1-9-13-15-18-32(7,17-14-10-2)22-40-31-36-28-24(6)27(34)29(35-23(5)11-3)25(12-4)26(28)30(37-31)38-20-16-19-33(8,39)21-38/h12,23,39H,9-11,13-22H2,1-8H3/b25-12-,35-29-/t23?,32?,33-/m1/s1.

What are the key properties of (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol?

(3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 617.72 g/mol, XLogP of 8.77, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 172595989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).