[2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-phenylpiperidin-1-yl)methanone

C33H37ClN2O5 — CID 68965207

IUPAC[2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-phenylpiperidin-1-yl)methanone
SMILESO=C(c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)OCc1cc(Cl)ccc12)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C33H37ClN2O5/c34-26-6-9-30-25(18-26)21-41-33(30)12-16-35(17-13-33)20-28(38)22-40-31-19-27(37)7-8-29(31)32(39)36-14-10-24(11-15-36)23-4-2-1-3-5-23/h1-9,18-19,24,28,37-38H,10-17,20-22H2/t28-/m1/s1
InChIKeyQHVZWEDCAHBNON-MUUNZHRXSA-N
MW577.12 g/mol
LogP5.33
Rot. Bonds7

About [2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-phenylpiperidin-1-yl)methanone

[2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 68965207) has the molecular formula C33H37ClN2O5 and a molecular weight of 577.12 g/mol. Its IUPAC name is [2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID68965207
Molecular FormulaC33H37ClN2O5
Molecular Weight577.12 g/mol
Exact Mass576.24
IUPAC Name[2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-phenylpiperidin-1-yl)methanone
SMILESO=C(c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)OCc1cc(Cl)ccc12)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C33H37ClN2O5/c34-26-6-9-30-25(18-26)21-41-33(30)12-16-35(17-13-33)20-28(38)22-40-31-19-27(37)7-8-29(31)32(39)36-14-10-24(11-15-36)23-4-2-1-3-5-23/h1-9,18-19,24,28,37-38H,10-17,20-22H2/t28-/m1/s1
InChIKeyQHVZWEDCAHBNON-MUUNZHRXSA-N
XLogP5.33
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.12
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-phenylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-phenylpiperidin-1-yl)methanone (CID 68965207) is [2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-phenylpiperidin-1-yl)methanone is O=C(c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)OCc1cc(Cl)ccc12)N1CCC(c2ccccc2)CC1.
What is the InChIKey of [2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is QHVZWEDCAHBNON-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H37ClN2O5/c34-26-6-9-30-25(18-26)21-41-33(30)12-16-35(17-13-33)20-28(38)22-40-31-19-27(37)7-8-29(31)32(39)36-14-10-24(11-15-36)23-4-2-1-3-5-23/h1-9,18-19,24,28,37-38H,10-17,20-22H2/t28-/m1/s1.
What are the key properties of [2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-phenylpiperidin-1-yl)methanone?
[2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 577.12 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 68965207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).