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

C38H39ClN4O6 — CID 58768432

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

N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-prop-2-enoxychromene-2-carboxamide (PubChem CID 58768432) has the molecular formula C38H39ClN4O6 and a molecular weight of 683.21 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]-4-oxo-6-prop-2-enoxychromene-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]-4-oxo-6-prop-2-enoxychromene-2-carboxamide
• PubChem CID: 58768432
• Molecular Formula: C38H39ClN4O6
• Molecular Weight: 683.21 g/mol
• Exact Mass: 682.26
• IUPAC Name: N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-prop-2-enoxychromene-2-carboxamide
• SMILES: C=CCOc1ccc2oc(C(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)N3CCN(c4ccccc4CN4CCCCC4=O)CC3)cc(=O)c2c1
• InChI: InChI=1S/C38H39ClN4O6/c1-2-21-48-29-14-15-34-30(23-29)33(44)24-35(49-34)37(46)40-31(22-26-10-12-28(39)13-11-26)38(47)42-19-17-41(18-20-42)32-8-4-3-7-27(32)25-43-16-6-5-9-36(43)45/h2-4,7-8,10-15,23-24,31H,1,5-6,9,16-22,25H2,(H,40,46)/t31-/m1/s1
• InChIKey: HMYNWNYYCMHNRI-WJOKGBTCSA-N
• XLogP: 5.21
• TPSA: 112.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.21
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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]-4-oxo-6-prop-2-enoxychromene-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]-4-oxo-6-prop-2-enoxychromene-2-carboxamide (CID 58768432) is N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-prop-2-enoxychromene-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]-4-oxo-6-prop-2-enoxychromene-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]-4-oxo-6-prop-2-enoxychromene-2-carboxamide is C=CCOc1ccc2oc(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]-4-oxo-6-prop-2-enoxychromene-2-carboxamide?

The InChIKey is HMYNWNYYCMHNRI-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H39ClN4O6/c1-2-21-48-29-14-15-34-30(23-29)33(44)24-35(49-34)37(46)40-31(22-26-10-12-28(39)13-11-26)38(47)42-19-17-41(18-20-42)32-8-4-3-7-27(32)25-43-16-6-5-9-36(43)45/h2-4,7-8,10-15,23-24,31H,1,5-6,9,16-22,25H2,(H,40,46)/t31-/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]-4-oxo-6-prop-2-enoxychromene-2-carboxamide?

N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-prop-2-enoxychromene-2-carboxamide has a molecular weight of 683.21 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-oxo-6-prop-2-enoxychromene-2-carboxamide is sourced from PubChem (CID 58768432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).