(5S,6Z)-4-bromo-2-chloro-5,7-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene;2-bromoethanimine;4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide

C29H43Br2ClN4O2 — CID 143181022

About (5S,6Z)-4-bromo-2-chloro-5,7-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene;2-bromoethanimine;4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide

(5S,6Z)-4-bromo-2-chloro-5,7-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene;2-bromoethanimine;4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide (PubChem CID 143181022) has the molecular formula C29H43Br2ClN4O2 and a molecular weight of 674.95 g/mol. Its IUPAC name is (5S,6Z)-4-bromo-2-chloro-5,7-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene;2-bromoethanimine;4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (5S,6Z)-4-bromo-2-chloro-5,7-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene;2-bromoethanimine;4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide
• PubChem CID: 143181022
• Molecular Formula: C29H43Br2ClN4O2
• Molecular Weight: 674.95 g/mol
• Exact Mass: 672.14
• IUPAC Name: (5S,6Z)-4-bromo-2-chloro-5,7-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene;2-bromoethanimine;4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide
• SMILES: C/C1=C/[C@H](C)c2c(Br)cc(Cl)cc2CCC1.NC(=O)N1CCC(CC(=O)N2CCCCC2)CC1.[H]/N=C/CBr
• InChI: InChI=1S/C14H16BrCl.C13H23N3O2.C2H4BrN/c1-9-4-3-5-11-7-12(16)8-13(15)14(11)10(2)6-9;14-13(18)16-8-4-11(5-9-16)10-12(17)15-6-2-1-3-7-15;3-1-2-4/h6-8,10H,3-5H2,1-2H3;11H,1-10H2,(H2,14,18);2,4H,1H2/b9-6-;;4-2+/t10-;;/m0../s1
• InChIKey: OIESTIGWIIQWFH-AAAADFNMSA-N
• XLogP: 7.70
• TPSA: 90.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.95
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (5S,6Z)-4-bromo-2-chloro-5,7-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene;2-bromoethanimine;4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide?

The IUPAC name of (5S,6Z)-4-bromo-2-chloro-5,7-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene;2-bromoethanimine;4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide (CID 143181022) is (5S,6Z)-4-bromo-2-chloro-5,7-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene;2-bromoethanimine;4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide.

What is the SMILES notation for (5S,6Z)-4-bromo-2-chloro-5,7-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene;2-bromoethanimine;4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide?

The canonical SMILES for (5S,6Z)-4-bromo-2-chloro-5,7-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene;2-bromoethanimine;4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide is C/C1=C/[C@H](C)c2c(Br)cc(Cl)cc2CCC1.NC(=O)N1CCC(CC(=O)N2CCCCC2)CC1.[H]/N=C/CBr.

What is the InChIKey of (5S,6Z)-4-bromo-2-chloro-5,7-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene;2-bromoethanimine;4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide?

The InChIKey is OIESTIGWIIQWFH-AAAADFNMSA-N. The full InChI is InChI=1S/C14H16BrCl.C13H23N3O2.C2H4BrN/c1-9-4-3-5-11-7-12(16)8-13(15)14(11)10(2)6-9;14-13(18)16-8-4-11(5-9-16)10-12(17)15-6-2-1-3-7-15;3-1-2-4/h6-8,10H,3-5H2,1-2H3;11H,1-10H2,(H2,14,18);2,4H,1H2/b9-6-;;4-2+/t10-;;/m0../s1.

What are the key properties of (5S,6Z)-4-bromo-2-chloro-5,7-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene;2-bromoethanimine;4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide?

(5S,6Z)-4-bromo-2-chloro-5,7-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene;2-bromoethanimine;4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide has a molecular weight of 674.95 g/mol, XLogP of 7.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6Z)-4-bromo-2-chloro-5,7-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene;2-bromoethanimine;4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide is sourced from PubChem (CID 143181022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).