4-[2-[4-[(7Z)-4-bromo-2-chloro-7-propylidene-6,8,9,10-tetrahydro-5H-benzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C28H39BrClN3O2 — CID 143111789

About 4-[2-[4-[(7Z)-4-bromo-2-chloro-7-propylidene-6,8,9,10-tetrahydro-5H-benzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

4-[2-[4-[(7Z)-4-bromo-2-chloro-7-propylidene-6,8,9,10-tetrahydro-5H-benzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 143111789) has the molecular formula C28H39BrClN3O2 and a molecular weight of 565.00 g/mol. Its IUPAC name is 4-[2-[4-[(7Z)-4-bromo-2-chloro-7-propylidene-6,8,9,10-tetrahydro-5H-benzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-[(7Z)-4-bromo-2-chloro-7-propylidene-6,8,9,10-tetrahydro-5H-benzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• PubChem CID: 143111789
• Molecular Formula: C28H39BrClN3O2
• Molecular Weight: 565.00 g/mol
• Exact Mass: 563.19
• IUPAC Name: 4-[2-[4-[(7Z)-4-bromo-2-chloro-7-propylidene-6,8,9,10-tetrahydro-5H-benzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• SMILES: CC/C=C1/CCCc2cc(Cl)cc(Br)c2C(C2CCN(C(=O)CC3CCN(C(N)=O)CC3)CC2)C1
• InChI: InChI=1S/C28H39BrClN3O2/c1-2-4-19-5-3-6-22-17-23(30)18-25(29)27(22)24(15-19)21-9-13-32(14-10-21)26(34)16-20-7-11-33(12-8-20)28(31)35/h4,17-18,20-21,24H,2-3,5-16H2,1H3,(H2,31,35)/b19-4-
• InChIKey: GMEUVWKRRUOVMD-PVOVUMCXSA-N
• XLogP: 6.67
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.00
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(7Z)-4-bromo-2-chloro-7-propylidene-6,8,9,10-tetrahydro-5H-benzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The IUPAC name of 4-[2-[4-[(7Z)-4-bromo-2-chloro-7-propylidene-6,8,9,10-tetrahydro-5H-benzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 143111789) is 4-[2-[4-[(7Z)-4-bromo-2-chloro-7-propylidene-6,8,9,10-tetrahydro-5H-benzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[2-[4-[(7Z)-4-bromo-2-chloro-7-propylidene-6,8,9,10-tetrahydro-5H-benzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[2-[4-[(7Z)-4-bromo-2-chloro-7-propylidene-6,8,9,10-tetrahydro-5H-benzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is CC/C=C1/CCCc2cc(Cl)cc(Br)c2C(C2CCN(C(=O)CC3CCN(C(N)=O)CC3)CC2)C1.

What is the InChIKey of 4-[2-[4-[(7Z)-4-bromo-2-chloro-7-propylidene-6,8,9,10-tetrahydro-5H-benzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The InChIKey is GMEUVWKRRUOVMD-PVOVUMCXSA-N. The full InChI is InChI=1S/C28H39BrClN3O2/c1-2-4-19-5-3-6-22-17-23(30)18-25(29)27(22)24(15-19)21-9-13-32(14-10-21)26(34)16-20-7-11-33(12-8-20)28(31)35/h4,17-18,20-21,24H,2-3,5-16H2,1H3,(H2,31,35)/b19-4-.

What are the key properties of 4-[2-[4-[(7Z)-4-bromo-2-chloro-7-propylidene-6,8,9,10-tetrahydro-5H-benzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

4-[2-[4-[(7Z)-4-bromo-2-chloro-7-propylidene-6,8,9,10-tetrahydro-5H-benzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 565.00 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(7Z)-4-bromo-2-chloro-7-propylidene-6,8,9,10-tetrahydro-5H-benzo[8]annulen-5-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 143111789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).