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

C37H38ClN3O5 — CID 58768328

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

N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxoazepan-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide (PubChem CID 58768328) 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-oxoazepan-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxoazepan-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide
• PubChem CID: 58768328
• 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-oxoazepan-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2CN2CCCCCC2=O)CC1)c1cc(=O)c2ccccc2o1
• InChI: InChI=1S/C37H38ClN3O5/c38-28-15-13-25(14-16-28)22-31(39-36(44)34-23-32(42)30-10-5-6-11-33(30)46-34)37(45)40-20-17-26(18-21-40)29-9-4-3-8-27(29)24-41-19-7-1-2-12-35(41)43/h3-6,8-11,13-16,23,26,31H,1-2,7,12,17-22,24H2,(H,39,44)/t31-/m0/s1
• InChIKey: GDMHRWWAHMIHOI-HKBQPEDESA-N
• XLogP: 6.10
• TPSA: 99.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.18
LogP ≤ 5	6.10
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-oxoazepan-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxoazepan-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide (CID 58768328) is N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxoazepan-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide.

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

The canonical SMILES for N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxoazepan-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide is O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2CN2CCCCCC2=O)CC1)c1cc(=O)c2ccccc2o1.

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

The InChIKey is GDMHRWWAHMIHOI-HKBQPEDESA-N. The full InChI is InChI=1S/C37H38ClN3O5/c38-28-15-13-25(14-16-28)22-31(39-36(44)34-23-32(42)30-10-5-6-11-33(30)46-34)37(45)40-20-17-26(18-21-40)29-9-4-3-8-27(29)24-41-19-7-1-2-12-35(41)43/h3-6,8-11,13-16,23,26,31H,1-2,7,12,17-22,24H2,(H,39,44)/t31-/m0/s1.

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

N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxoazepan-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide has a molecular weight of 640.18 g/mol, XLogP of 6.10, 8 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-oxoazepan-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58768328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).