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

About 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

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 (PubChem CID 142134062) has the molecular formula C27H38BrN3O3 and a molecular weight of 532.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	142134062
Molecular Formula	C27H38BrN3O3
Molecular Weight	532.52 g/mol
Exact Mass	531.21
IUPAC Name	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
SMILES	CC/C1=C/C(C2CCN(C(=O)CC3CCN(C(N)=O)CC3)CC2)c2c(Br)cc(O)cc2CCC1
InChI	InChI=1S/C27H38BrN3O3/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/h14,16-17,19-20,23,32H,2-13,15H2,1H3,(H2,29,34)/b18-14-
InChIKey	XQHZAFZCDFLTAN-JXAWBTAJSA-N
XLogP	5.33
TPSA	86.87 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 142134062) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC/C1=C/C(C2CCN(C(=O)CC3CCN(C(N)=O)CC3)CC2)c2c(Br)cc(O)cc2CCC1.

What is the InChIKey of 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?

The InChIKey is XQHZAFZCDFLTAN-JXAWBTAJSA-N. The full InChI is InChI=1S/C27H38BrN3O3/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/h14,16-17,19-20,23,32H,2-13,15H2,1H3,(H2,29,34)/b18-14-.

What are the key properties of 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?

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 has a molecular weight of 532.52 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 142134062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).