N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide

C37H39ClN4O5 — CID 58768441

About N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide

N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide (PubChem CID 58768441) has the molecular formula C37H39ClN4O5 and a molecular weight of 655.20 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide
• PubChem CID: 58768441
• Molecular Formula: C37H39ClN4O5
• Molecular Weight: 655.20 g/mol
• Exact Mass: 654.26
• IUPAC Name: N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide
• SMILES: CCc1ccc2oc(C(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)N3CCN(c4ccccc4CN4CCCCC4=O)CC3)cc(=O)c2c1
• InChI: InChI=1S/C37H39ClN4O5/c1-2-25-12-15-33-29(21-25)32(43)23-34(47-33)36(45)39-30(22-26-10-13-28(38)14-11-26)37(46)41-19-17-40(18-20-41)31-8-4-3-7-27(31)24-42-16-6-5-9-35(42)44/h3-4,7-8,10-15,21,23,30H,2,5-6,9,16-20,22,24H2,1H3,(H,39,45)/t30-/m1/s1
• InChIKey: IYKAPLSTFWJRMA-SSEXGKCCSA-N
• XLogP: 5.21
• TPSA: 103.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.20
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide (CID 58768441) is N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide is CCc1ccc2oc(C(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)N3CCN(c4ccccc4CN4CCCCC4=O)CC3)cc(=O)c2c1.

What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide?

The InChIKey is IYKAPLSTFWJRMA-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H39ClN4O5/c1-2-25-12-15-33-29(21-25)32(43)23-34(47-33)36(45)39-30(22-26-10-13-28(38)14-11-26)37(46)41-19-17-40(18-20-41)31-8-4-3-7-27(31)24-42-16-6-5-9-35(42)44/h3-4,7-8,10-15,21,23,30H,2,5-6,9,16-20,22,24H2,1H3,(H,39,45)/t30-/m1/s1.

What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide?

N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide has a molecular weight of 655.20 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58768441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).