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

C38H36ClN5O5 — CID 58768246

About N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-imidazol-1-yl-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-imidazol-1-yl-4-oxochromene-2-carboxamide (PubChem CID 58768246) has the molecular formula C38H36ClN5O5 and a molecular weight of 678.19 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-imidazol-1-yl-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-imidazol-1-yl-4-oxochromene-2-carboxamide
• PubChem CID: 58768246
• Molecular Formula: C38H36ClN5O5
• Molecular Weight: 678.19 g/mol
• Exact Mass: 677.24
• 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-imidazol-1-yl-4-oxochromene-2-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2CN2CCCC2=O)CC1)c1cc(=O)c2cc(-n3ccnc3)ccc2o1
• InChI: InChI=1S/C38H36ClN5O5/c39-28-9-7-25(8-10-28)20-32(41-37(47)35-22-33(45)31-21-29(11-12-34(31)49-35)44-19-15-40-24-44)38(48)42-17-13-26(14-18-42)30-5-2-1-4-27(30)23-43-16-3-6-36(43)46/h1-2,4-5,7-12,15,19,21-22,24,26,32H,3,6,13-14,16-18,20,23H2,(H,41,47)/t32-/m0/s1
• InChIKey: ICAYVBRUWKGUEJ-YTTGMZPUSA-N
• XLogP: 5.50
• TPSA: 117.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.19
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-imidazol-1-yl-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-imidazol-1-yl-4-oxochromene-2-carboxamide (CID 58768246) is N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-imidazol-1-yl-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-imidazol-1-yl-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-imidazol-1-yl-4-oxochromene-2-carboxamide is O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2CN2CCCC2=O)CC1)c1cc(=O)c2cc(-n3ccnc3)ccc2o1.

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-imidazol-1-yl-4-oxochromene-2-carboxamide?

The InChIKey is ICAYVBRUWKGUEJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H36ClN5O5/c39-28-9-7-25(8-10-28)20-32(41-37(47)35-22-33(45)31-21-29(11-12-34(31)49-35)44-19-15-40-24-44)38(48)42-17-13-26(14-18-42)30-5-2-1-4-27(30)23-43-16-3-6-36(43)46/h1-2,4-5,7-12,15,19,21-22,24,26,32H,3,6,13-14,16-18,20,23H2,(H,41,47)/t32-/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-imidazol-1-yl-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-imidazol-1-yl-4-oxochromene-2-carboxamide has a molecular weight of 678.19 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-imidazol-1-yl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58768246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).