N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-5,7-dihydroxy-4-oxochromene-2-carboxamide

C35H34ClN3O7 — CID 58768133

About N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-5,7-dihydroxy-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]-5,7-dihydroxy-4-oxochromene-2-carboxamide (PubChem CID 58768133) has the molecular formula C35H34ClN3O7 and a molecular weight of 644.12 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]-5,7-dihydroxy-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]-5,7-dihydroxy-4-oxochromene-2-carboxamide
• PubChem CID: 58768133
• Molecular Formula: C35H34ClN3O7
• Molecular Weight: 644.12 g/mol
• Exact Mass: 643.21
• IUPAC Name: N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-5,7-dihydroxy-4-oxochromene-2-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2CN2CCCC2=O)CC1)c1cc(=O)c2c(O)cc(O)cc2o1
• InChI: InChI=1S/C35H34ClN3O7/c36-24-9-7-21(8-10-24)16-27(37-34(44)31-19-29(42)33-28(41)17-25(40)18-30(33)46-31)35(45)38-14-11-22(12-15-38)26-5-2-1-4-23(26)20-39-13-3-6-32(39)43/h1-2,4-5,7-10,17-19,22,27,40-41H,3,6,11-16,20H2,(H,37,44)/t27-/m0/s1
• InChIKey: HNGWVFZPOVAALK-MHZLTWQESA-N
• XLogP: 4.73
• TPSA: 140.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.12
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
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]-5,7-dihydroxy-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]-5,7-dihydroxy-4-oxochromene-2-carboxamide (CID 58768133) is N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-5,7-dihydroxy-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]-5,7-dihydroxy-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]-5,7-dihydroxy-4-oxochromene-2-carboxamide is O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2CN2CCCC2=O)CC1)c1cc(=O)c2c(O)cc(O)cc2o1.

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]-5,7-dihydroxy-4-oxochromene-2-carboxamide?

The InChIKey is HNGWVFZPOVAALK-MHZLTWQESA-N. The full InChI is InChI=1S/C35H34ClN3O7/c36-24-9-7-21(8-10-24)16-27(37-34(44)31-19-29(42)33-28(41)17-25(40)18-30(33)46-31)35(45)38-14-11-22(12-15-38)26-5-2-1-4-23(26)20-39-13-3-6-32(39)43/h1-2,4-5,7-10,17-19,22,27,40-41H,3,6,11-16,20H2,(H,37,44)/t27-/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]-5,7-dihydroxy-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]-5,7-dihydroxy-4-oxochromene-2-carboxamide has a molecular weight of 644.12 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 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]-5,7-dihydroxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58768133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).