acetylene;4-[2-[4-[(6Z)-4-bromo-7-ethyl-2-hydroxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;2-bromo-2-methylpropan-1-imine

C33H48Br2N4O3 — CID 142134061

About acetylene;4-[2-[4-[(6Z)-4-bromo-7-ethyl-2-hydroxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;2-bromo-2-methylpropan-1-imine

acetylene;4-[2-[4-[(6Z)-4-bromo-7-ethyl-2-hydroxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;2-bromo-2-methylpropan-1-imine (PubChem CID 142134061) has the molecular formula C33H48Br2N4O3 and a molecular weight of 708.58 g/mol. Its IUPAC name is acetylene;4-[2-[4-[(6Z)-4-bromo-7-ethyl-2-hydroxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;2-bromo-2-methylpropan-1-imine.

Molecular Properties

• Compound Name: acetylene;4-[2-[4-[(6Z)-4-bromo-7-ethyl-2-hydroxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;2-bromo-2-methylpropan-1-imine
• PubChem CID: 142134061
• Molecular Formula: C33H48Br2N4O3
• Molecular Weight: 708.58 g/mol
• Exact Mass: 706.21
• IUPAC Name: acetylene;4-[2-[4-[(6Z)-4-bromo-7-ethyl-2-hydroxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;2-bromo-2-methylpropan-1-imine
• SMILES: C#C.CC/C1=C/C(C2CCN(C(=O)CC3CCN(C(N)=O)CC3)CC2)c2c(Br)cc(O)cc2CCC1.[H]/N=C/C(C)(C)Br
• InChI: InChI=1S/C27H38BrN3O3.C4H8BrN.C2H2/c1-2-18-4-3-5-21-16-22(32)17-24(28)26(21)23(14-18)20-8-12-30(13-9-20)25(33)15-19-6-10-31(11-7-19)27(29)34;1-4(2,5)3-6;1-2/h14,16-17,19-20,23,32H,2-13,15H2,1H3,(H2,29,34);3,6H,1-2H3;1-2H/b18-14-;6-3+
• InChIKey: IPEWNDABTXXCFO-SZEPOASFSA-N
• XLogP: 7.39
• TPSA: 110.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.58
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[2-[4-[(6Z)-4-bromo-7-ethyl-2-hydroxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;2-bromo-2-methylpropan-1-imine?

The IUPAC name of acetylene;4-[2-[4-[(6Z)-4-bromo-7-ethyl-2-hydroxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;2-bromo-2-methylpropan-1-imine (CID 142134061) is acetylene;4-[2-[4-[(6Z)-4-bromo-7-ethyl-2-hydroxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;2-bromo-2-methylpropan-1-imine.

What is the SMILES notation for acetylene;4-[2-[4-[(6Z)-4-bromo-7-ethyl-2-hydroxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;2-bromo-2-methylpropan-1-imine?

The canonical SMILES for acetylene;4-[2-[4-[(6Z)-4-bromo-7-ethyl-2-hydroxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;2-bromo-2-methylpropan-1-imine is C#C.CC/C1=C/C(C2CCN(C(=O)CC3CCN(C(N)=O)CC3)CC2)c2c(Br)cc(O)cc2CCC1.[H]/N=C/C(C)(C)Br.

What is the InChIKey of acetylene;4-[2-[4-[(6Z)-4-bromo-7-ethyl-2-hydroxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;2-bromo-2-methylpropan-1-imine?

The InChIKey is IPEWNDABTXXCFO-SZEPOASFSA-N. The full InChI is InChI=1S/C27H38BrN3O3.C4H8BrN.C2H2/c1-2-18-4-3-5-21-16-22(32)17-24(28)26(21)23(14-18)20-8-12-30(13-9-20)25(33)15-19-6-10-31(11-7-19)27(29)34;1-4(2,5)3-6;1-2/h14,16-17,19-20,23,32H,2-13,15H2,1H3,(H2,29,34);3,6H,1-2H3;1-2H/b18-14-;6-3+;.

What are the key properties of acetylene;4-[2-[4-[(6Z)-4-bromo-7-ethyl-2-hydroxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;2-bromo-2-methylpropan-1-imine?

acetylene;4-[2-[4-[(6Z)-4-bromo-7-ethyl-2-hydroxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;2-bromo-2-methylpropan-1-imine has a molecular weight of 708.58 g/mol, XLogP of 7.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;4-[2-[4-[(6Z)-4-bromo-7-ethyl-2-hydroxy-5,8,9,10-tetrahydrobenzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;2-bromo-2-methylpropan-1-imine is sourced from PubChem (CID 142134061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).