(2R)-6,12-dibromo-2-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol;4-(2-oxo-2-piperazin-1-ylethyl)piperidine-1-carboxamide

C28H37Br2N5O3 — CID 142022378

About (2R)-6,12-dibromo-2-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol;4-(2-oxo-2-piperazin-1-ylethyl)piperidine-1-carboxamide

(2R)-6,12-dibromo-2-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol;4-(2-oxo-2-piperazin-1-ylethyl)piperidine-1-carboxamide (PubChem CID 142022378) has the molecular formula C28H37Br2N5O3 and a molecular weight of 651.44 g/mol. Its IUPAC name is (2R)-6,12-dibromo-2-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol;4-(2-oxo-2-piperazin-1-ylethyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-6,12-dibromo-2-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol;4-(2-oxo-2-piperazin-1-ylethyl)piperidine-1-carboxamide
• PubChem CID: 142022378
• Molecular Formula: C28H37Br2N5O3
• Molecular Weight: 651.44 g/mol
• Exact Mass: 649.13
• IUPAC Name: (2R)-6,12-dibromo-2-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol;4-(2-oxo-2-piperazin-1-ylethyl)piperidine-1-carboxamide
• SMILES: CC[C@@H]1c2ccc(O)c(Br)c2CCc2cc(Br)cnc21.NC(=O)N1CCC(CC(=O)N2CCNCC2)CC1
• InChI: InChI=1S/C16H15Br2NO.C12H22N4O2/c1-2-11-12-5-6-14(20)15(18)13(12)4-3-9-7-10(17)8-19-16(9)11;13-12(18)16-5-1-10(2-6-16)9-11(17)15-7-3-14-4-8-15/h5-8,11,20H,2-4H2,1H3;10,14H,1-9H2,(H2,13,18)/t11-;/m1./s1
• InChIKey: BMJKYRHTEFIRBF-RFVHGSKJSA-N
• XLogP: 4.55
• TPSA: 111.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.44
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-6,12-dibromo-2-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol;4-(2-oxo-2-piperazin-1-ylethyl)piperidine-1-carboxamide?

The IUPAC name of (2R)-6,12-dibromo-2-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol;4-(2-oxo-2-piperazin-1-ylethyl)piperidine-1-carboxamide (CID 142022378) is (2R)-6,12-dibromo-2-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol;4-(2-oxo-2-piperazin-1-ylethyl)piperidine-1-carboxamide.

What is the SMILES notation for (2R)-6,12-dibromo-2-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol;4-(2-oxo-2-piperazin-1-ylethyl)piperidine-1-carboxamide?

The canonical SMILES for (2R)-6,12-dibromo-2-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol;4-(2-oxo-2-piperazin-1-ylethyl)piperidine-1-carboxamide is CC[C@@H]1c2ccc(O)c(Br)c2CCc2cc(Br)cnc21.NC(=O)N1CCC(CC(=O)N2CCNCC2)CC1.

What is the InChIKey of (2R)-6,12-dibromo-2-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol;4-(2-oxo-2-piperazin-1-ylethyl)piperidine-1-carboxamide?

The InChIKey is BMJKYRHTEFIRBF-RFVHGSKJSA-N. The full InChI is InChI=1S/C16H15Br2NO.C12H22N4O2/c1-2-11-12-5-6-14(20)15(18)13(12)4-3-9-7-10(17)8-19-16(9)11;13-12(18)16-5-1-10(2-6-16)9-11(17)15-7-3-14-4-8-15/h5-8,11,20H,2-4H2,1H3;10,14H,1-9H2,(H2,13,18)/t11-;/m1./s1.

What are the key properties of (2R)-6,12-dibromo-2-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol;4-(2-oxo-2-piperazin-1-ylethyl)piperidine-1-carboxamide?

(2R)-6,12-dibromo-2-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol;4-(2-oxo-2-piperazin-1-ylethyl)piperidine-1-carboxamide has a molecular weight of 651.44 g/mol, XLogP of 4.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6,12-dibromo-2-ethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-ol;4-(2-oxo-2-piperazin-1-ylethyl)piperidine-1-carboxamide is sourced from PubChem (CID 142022378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).