1-[[2-[4-[(Z)-3-(4-chlorophenyl)-2-(methylamino)prop-2-enylidene]piperidin-1-yl]phenyl]methyl]pyrrolidin-2-one;4-oxo-6-propan-2-ylchromene-2-carbaldehyde

C39H42ClN3O4 — CID 142942144

About 1-[[2-[4-[(Z)-3-(4-chlorophenyl)-2-(methylamino)prop-2-enylidene]piperidin-1-yl]phenyl]methyl]pyrrolidin-2-one;4-oxo-6-propan-2-ylchromene-2-carbaldehyde

1-[[2-[4-[(Z)-3-(4-chlorophenyl)-2-(methylamino)prop-2-enylidene]piperidin-1-yl]phenyl]methyl]pyrrolidin-2-one;4-oxo-6-propan-2-ylchromene-2-carbaldehyde (PubChem CID 142942144) has the molecular formula C39H42ClN3O4 and a molecular weight of 652.24 g/mol. Its IUPAC name is 1-[[2-[4-[(Z)-3-(4-chlorophenyl)-2-(methylamino)prop-2-enylidene]piperidin-1-yl]phenyl]methyl]pyrrolidin-2-one;4-oxo-6-propan-2-ylchromene-2-carbaldehyde.

Molecular Properties

• Compound Name: 1-[[2-[4-[(Z)-3-(4-chlorophenyl)-2-(methylamino)prop-2-enylidene]piperidin-1-yl]phenyl]methyl]pyrrolidin-2-one;4-oxo-6-propan-2-ylchromene-2-carbaldehyde
• PubChem CID: 142942144
• Molecular Formula: C39H42ClN3O4
• Molecular Weight: 652.24 g/mol
• Exact Mass: 651.29
• IUPAC Name: 1-[[2-[4-[(Z)-3-(4-chlorophenyl)-2-(methylamino)prop-2-enylidene]piperidin-1-yl]phenyl]methyl]pyrrolidin-2-one;4-oxo-6-propan-2-ylchromene-2-carbaldehyde
• SMILES: CC(C)c1ccc2oc(C=O)cc(=O)c2c1.CN/C(C=C1CCN(c2ccccc2CN2CCCC2=O)CC1)=C\c1ccc(Cl)cc1
• InChI: InChI=1S/C26H30ClN3O.C13H12O3/c1-28-24(17-20-8-10-23(27)11-9-20)18-21-12-15-29(16-13-21)25-6-3-2-5-22(25)19-30-14-4-7-26(30)31;1-8(2)9-3-4-13-11(5-9)12(15)6-10(7-14)16-13/h2-3,5-6,8-11,17-18,28H,4,7,12-16,19H2,1H3;3-8H,1-2H3/b24-17-
• InChIKey: IRSBIEOMPOZSMU-IJVOEZGUSA-N
• XLogP: 7.98
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.24
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-[(Z)-3-(4-chlorophenyl)-2-(methylamino)prop-2-enylidene]piperidin-1-yl]phenyl]methyl]pyrrolidin-2-one;4-oxo-6-propan-2-ylchromene-2-carbaldehyde?

The IUPAC name of 1-[[2-[4-[(Z)-3-(4-chlorophenyl)-2-(methylamino)prop-2-enylidene]piperidin-1-yl]phenyl]methyl]pyrrolidin-2-one;4-oxo-6-propan-2-ylchromene-2-carbaldehyde (CID 142942144) is 1-[[2-[4-[(Z)-3-(4-chlorophenyl)-2-(methylamino)prop-2-enylidene]piperidin-1-yl]phenyl]methyl]pyrrolidin-2-one;4-oxo-6-propan-2-ylchromene-2-carbaldehyde.

What is the SMILES notation for 1-[[2-[4-[(Z)-3-(4-chlorophenyl)-2-(methylamino)prop-2-enylidene]piperidin-1-yl]phenyl]methyl]pyrrolidin-2-one;4-oxo-6-propan-2-ylchromene-2-carbaldehyde?

The canonical SMILES for 1-[[2-[4-[(Z)-3-(4-chlorophenyl)-2-(methylamino)prop-2-enylidene]piperidin-1-yl]phenyl]methyl]pyrrolidin-2-one;4-oxo-6-propan-2-ylchromene-2-carbaldehyde is CC(C)c1ccc2oc(C=O)cc(=O)c2c1.CN/C(C=C1CCN(c2ccccc2CN2CCCC2=O)CC1)=C\c1ccc(Cl)cc1.

What is the InChIKey of 1-[[2-[4-[(Z)-3-(4-chlorophenyl)-2-(methylamino)prop-2-enylidene]piperidin-1-yl]phenyl]methyl]pyrrolidin-2-one;4-oxo-6-propan-2-ylchromene-2-carbaldehyde?

The InChIKey is IRSBIEOMPOZSMU-IJVOEZGUSA-N. The full InChI is InChI=1S/C26H30ClN3O.C13H12O3/c1-28-24(17-20-8-10-23(27)11-9-20)18-21-12-15-29(16-13-21)25-6-3-2-5-22(25)19-30-14-4-7-26(30)31;1-8(2)9-3-4-13-11(5-9)12(15)6-10(7-14)16-13/h2-3,5-6,8-11,17-18,28H,4,7,12-16,19H2,1H3;3-8H,1-2H3/b24-17-;.

What are the key properties of 1-[[2-[4-[(Z)-3-(4-chlorophenyl)-2-(methylamino)prop-2-enylidene]piperidin-1-yl]phenyl]methyl]pyrrolidin-2-one;4-oxo-6-propan-2-ylchromene-2-carbaldehyde?

1-[[2-[4-[(Z)-3-(4-chlorophenyl)-2-(methylamino)prop-2-enylidene]piperidin-1-yl]phenyl]methyl]pyrrolidin-2-one;4-oxo-6-propan-2-ylchromene-2-carbaldehyde has a molecular weight of 652.24 g/mol, XLogP of 7.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[4-[(Z)-3-(4-chlorophenyl)-2-(methylamino)prop-2-enylidene]piperidin-1-yl]phenyl]methyl]pyrrolidin-2-one;4-oxo-6-propan-2-ylchromene-2-carbaldehyde is sourced from PubChem (CID 142942144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).