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

C35H33Cl2N3O5 — CID 58768179

About 8-chloro-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide

8-chloro-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide (PubChem CID 58768179) has the molecular formula C35H33Cl2N3O5 and a molecular weight of 646.57 g/mol. Its IUPAC name is 8-chloro-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: 8-chloro-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide
• PubChem CID: 58768179
• Molecular Formula: C35H33Cl2N3O5
• Molecular Weight: 646.57 g/mol
• Exact Mass: 645.18
• IUPAC Name: 8-chloro-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-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(c2ccccc2CN2CCCC2=O)CC1)c1cc(=O)c2cccc(Cl)c2o1
• InChI: InChI=1S/C35H33Cl2N3O5/c36-25-12-10-22(11-13-25)19-29(38-34(43)31-20-30(41)27-7-3-8-28(37)33(27)45-31)35(44)39-17-14-23(15-18-39)26-6-2-1-5-24(26)21-40-16-4-9-32(40)42/h1-3,5-8,10-13,20,23,29H,4,9,14-19,21H2,(H,38,43)/t29-/m0/s1
• InChIKey: SJJDUKOLKWAJBY-LJAQVGFWSA-N
• XLogP: 5.97
• TPSA: 99.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.57
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide?

The IUPAC name of 8-chloro-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide (CID 58768179) is 8-chloro-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for 8-chloro-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide?

The canonical SMILES for 8-chloro-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-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(c2ccccc2CN2CCCC2=O)CC1)c1cc(=O)c2cccc(Cl)c2o1.

What is the InChIKey of 8-chloro-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide?

The InChIKey is SJJDUKOLKWAJBY-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H33Cl2N3O5/c36-25-12-10-22(11-13-25)19-29(38-34(43)31-20-30(41)27-7-3-8-28(37)33(27)45-31)35(44)39-17-14-23(15-18-39)26-6-2-1-5-24(26)21-40-16-4-9-32(40)42/h1-3,5-8,10-13,20,23,29H,4,9,14-19,21H2,(H,38,43)/t29-/m0/s1.

What are the key properties of 8-chloro-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide?

8-chloro-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide has a molecular weight of 646.57 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58768179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).