2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

C48H78BrN9O6 — CID 159889693

About 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene (PubChem CID 159889693) has the molecular formula C48H78BrN9O6 and a molecular weight of 957.11 g/mol. Its IUPAC name is 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene.

Molecular Properties

• Compound Name: 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
• PubChem CID: 159889693
• Molecular Formula: C48H78BrN9O6
• Molecular Weight: 957.11 g/mol
• Exact Mass: 955.53
• IUPAC Name: 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
• SMILES: O=C(CBr)N1CCC(CO)CC1.O=C(CN1CCCCCN(CC(=O)N2CCC(CO)CC2)Cc2cccc(n2)C1)N1CCC(CO)CC1.c1cc2nc(c1)CNCCCCCNC2
• InChI: InChI=1S/C28H45N5O4.C12H19N3.C8H14BrNO2/c34-21-23-7-13-32(14-8-23)27(36)19-30-11-2-1-3-12-31(18-26-6-4-5-25(17-30)29-26)20-28(37)33-15-9-24(22-35)10-16-33;1-2-7-13-9-11-5-4-6-12(15-11)10-14-8-3-1;9-5-8(12)10-3-1-7(6-11)2-4-10/h4-6,23-24,34-35H,1-3,7-22H2;4-6,13-14H,1-3,7-10H2;7,11H,1-6H2
• InChIKey: NUOYRWMWAGJWES-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 177.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.11
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?

The IUPAC name of 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene (CID 159889693) is 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene.

What is the SMILES notation for 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?

The canonical SMILES for 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene is O=C(CBr)N1CCC(CO)CC1.O=C(CN1CCCCCN(CC(=O)N2CCC(CO)CC2)Cc2cccc(n2)C1)N1CCC(CO)CC1.c1cc2nc(c1)CNCCCCCNC2.

What is the InChIKey of 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?

The InChIKey is NUOYRWMWAGJWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O4.C12H19N3.C8H14BrNO2/c34-21-23-7-13-32(14-8-23)27(36)19-30-11-2-1-3-12-31(18-26-6-4-5-25(17-30)29-26)20-28(37)33-15-9-24(22-35)10-16-33;1-2-7-13-9-11-5-4-6-12(15-11)10-14-8-3-1;9-5-8(12)10-3-1-7(6-11)2-4-10/h4-6,23-24,34-35H,1-3,7-22H2;4-6,13-14H,1-3,7-10H2;7,11H,1-6H2.

What are the key properties of 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?

2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene has a molecular weight of 957.11 g/mol, XLogP of 3.39, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene is sourced from PubChem (CID 159889693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).