(2S)-1-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidine-2-carboxamide

C27H32ClN3O6 — CID 69149207

About (2S)-1-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidine-2-carboxamide (PubChem CID 69149207) has the molecular formula C27H32ClN3O6 and a molecular weight of 530.02 g/mol. Its IUPAC name is (2S)-1-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 69149207
• Molecular Formula: C27H32ClN3O6
• Molecular Weight: 530.02 g/mol
• Exact Mass: 529.20
• IUPAC Name: (2S)-1-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
• InChI: InChI=1S/C27H32ClN3O6/c28-18-3-6-23-17(12-18)14-27(37-23)7-10-30(11-8-27)15-20(33)16-36-24-13-19(32)4-5-21(24)26(35)31-9-1-2-22(31)25(29)34/h3-6,12-13,20,22,32-33H,1-2,7-11,14-16H2,(H2,29,34)/t20-,22+/m1/s1
• InChIKey: ZSYXVHMHBYDVBW-IRLDBZIGSA-N
• XLogP: 2.34
• TPSA: 125.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.02
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidine-2-carboxamide (CID 69149207) is (2S)-1-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.

What is the InChIKey of (2S)-1-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidine-2-carboxamide?

The InChIKey is ZSYXVHMHBYDVBW-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H32ClN3O6/c28-18-3-6-23-17(12-18)14-27(37-23)7-10-30(11-8-27)15-20(33)16-36-24-13-19(32)4-5-21(24)26(35)31-9-1-2-22(31)25(29)34/h3-6,12-13,20,22,32-33H,1-2,7-11,14-16H2,(H2,29,34)/t20-,22+/m1/s1.

What are the key properties of (2S)-1-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidine-2-carboxamide has a molecular weight of 530.02 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69149207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).