1-[[2-[4-[(2S)-3-(4-chlorophenyl)-2-[1-(8-ethyl-4-oxochromen-2-yl)ethenylamino]propylidene]piperidin-1-yl]phenyl]methyl]piperidin-2-one

C39H42ClN3O3 — CID 142942133

About 1-[[2-[4-[(2S)-3-(4-chlorophenyl)-2-[1-(8-ethyl-4-oxochromen-2-yl)ethenylamino]propylidene]piperidin-1-yl]phenyl]methyl]piperidin-2-one

1-[[2-[4-[(2S)-3-(4-chlorophenyl)-2-[1-(8-ethyl-4-oxochromen-2-yl)ethenylamino]propylidene]piperidin-1-yl]phenyl]methyl]piperidin-2-one (PubChem CID 142942133) has the molecular formula C39H42ClN3O3 and a molecular weight of 636.24 g/mol. Its IUPAC name is 1-[[2-[4-[(2S)-3-(4-chlorophenyl)-2-[1-(8-ethyl-4-oxochromen-2-yl)ethenylamino]propylidene]piperidin-1-yl]phenyl]methyl]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[[2-[4-[(2S)-3-(4-chlorophenyl)-2-[1-(8-ethyl-4-oxochromen-2-yl)ethenylamino]propylidene]piperidin-1-yl]phenyl]methyl]piperidin-2-one
• PubChem CID: 142942133
• Molecular Formula: C39H42ClN3O3
• Molecular Weight: 636.24 g/mol
• Exact Mass: 635.29
• IUPAC Name: 1-[[2-[4-[(2S)-3-(4-chlorophenyl)-2-[1-(8-ethyl-4-oxochromen-2-yl)ethenylamino]propylidene]piperidin-1-yl]phenyl]methyl]piperidin-2-one
• SMILES: C=C(N[C@H](C=C1CCN(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cccc(CC)c2o1
• InChI: InChI=1S/C39H42ClN3O3/c1-3-30-10-8-11-34-36(44)25-37(46-39(30)34)27(2)41-33(23-28-14-16-32(40)17-15-28)24-29-18-21-42(22-19-29)35-12-5-4-9-31(35)26-43-20-7-6-13-38(43)45/h4-5,8-12,14-17,24-25,33,41H,2-3,6-7,13,18-23,26H2,1H3/t33-/m0/s1
• InChIKey: IQAWYSJPJOXMEZ-XIFFEERXSA-N
• XLogP: 7.92
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.24
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-[(2S)-3-(4-chlorophenyl)-2-[1-(8-ethyl-4-oxochromen-2-yl)ethenylamino]propylidene]piperidin-1-yl]phenyl]methyl]piperidin-2-one?

The IUPAC name of 1-[[2-[4-[(2S)-3-(4-chlorophenyl)-2-[1-(8-ethyl-4-oxochromen-2-yl)ethenylamino]propylidene]piperidin-1-yl]phenyl]methyl]piperidin-2-one (CID 142942133) is 1-[[2-[4-[(2S)-3-(4-chlorophenyl)-2-[1-(8-ethyl-4-oxochromen-2-yl)ethenylamino]propylidene]piperidin-1-yl]phenyl]methyl]piperidin-2-one.

What is the SMILES notation for 1-[[2-[4-[(2S)-3-(4-chlorophenyl)-2-[1-(8-ethyl-4-oxochromen-2-yl)ethenylamino]propylidene]piperidin-1-yl]phenyl]methyl]piperidin-2-one?

The canonical SMILES for 1-[[2-[4-[(2S)-3-(4-chlorophenyl)-2-[1-(8-ethyl-4-oxochromen-2-yl)ethenylamino]propylidene]piperidin-1-yl]phenyl]methyl]piperidin-2-one is C=C(N[C@H](C=C1CCN(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cccc(CC)c2o1.

What is the InChIKey of 1-[[2-[4-[(2S)-3-(4-chlorophenyl)-2-[1-(8-ethyl-4-oxochromen-2-yl)ethenylamino]propylidene]piperidin-1-yl]phenyl]methyl]piperidin-2-one?

The InChIKey is IQAWYSJPJOXMEZ-XIFFEERXSA-N. The full InChI is InChI=1S/C39H42ClN3O3/c1-3-30-10-8-11-34-36(44)25-37(46-39(30)34)27(2)41-33(23-28-14-16-32(40)17-15-28)24-29-18-21-42(22-19-29)35-12-5-4-9-31(35)26-43-20-7-6-13-38(43)45/h4-5,8-12,14-17,24-25,33,41H,2-3,6-7,13,18-23,26H2,1H3/t33-/m0/s1.

What are the key properties of 1-[[2-[4-[(2S)-3-(4-chlorophenyl)-2-[1-(8-ethyl-4-oxochromen-2-yl)ethenylamino]propylidene]piperidin-1-yl]phenyl]methyl]piperidin-2-one?

1-[[2-[4-[(2S)-3-(4-chlorophenyl)-2-[1-(8-ethyl-4-oxochromen-2-yl)ethenylamino]propylidene]piperidin-1-yl]phenyl]methyl]piperidin-2-one has a molecular weight of 636.24 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[4-[(2S)-3-(4-chlorophenyl)-2-[1-(8-ethyl-4-oxochromen-2-yl)ethenylamino]propylidene]piperidin-1-yl]phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 142942133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).