N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide

C37H38ClN3O5 — CID 58768155

About N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide

N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide (PubChem CID 58768155) has the molecular formula C37H38ClN3O5 and a molecular weight of 640.18 g/mol. Its IUPAC name is N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide
• PubChem CID: 58768155
• Molecular Formula: C37H38ClN3O5
• Molecular Weight: 640.18 g/mol
• Exact Mass: 639.25
• IUPAC Name: N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide
• SMILES: CCc1ccc2oc(C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N3CCC(c4ccccc4CN4CCCC4=O)CC3)cc(=O)c2c1
• InChI: InChI=1S/C37H38ClN3O5/c1-2-24-11-14-33-30(20-24)32(42)22-34(46-33)36(44)39-31(21-25-9-12-28(38)13-10-25)37(45)40-18-15-26(16-19-40)29-7-4-3-6-27(29)23-41-17-5-8-35(41)43/h3-4,6-7,9-14,20,22,26,31H,2,5,8,15-19,21,23H2,1H3,(H,39,44)/t31-/m0/s1
• InChIKey: XTBWOFPIUZDOPG-HKBQPEDESA-N
• XLogP: 5.88
• TPSA: 99.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.18
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide (CID 58768155) is N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide.

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

The canonical SMILES for N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide is CCc1ccc2oc(C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N3CCC(c4ccccc4CN4CCCC4=O)CC3)cc(=O)c2c1.

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

The InChIKey is XTBWOFPIUZDOPG-HKBQPEDESA-N. The full InChI is InChI=1S/C37H38ClN3O5/c1-2-24-11-14-33-30(20-24)32(42)22-34(46-33)36(44)39-31(21-25-9-12-28(38)13-10-25)37(45)40-18-15-26(16-19-40)29-7-4-3-6-27(29)23-41-17-5-8-35(41)43/h3-4,6-7,9-14,20,22,26,31H,2,5,8,15-19,21,23H2,1H3,(H,39,44)/t31-/m0/s1.

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

N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide has a molecular weight of 640.18 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58768155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).