1-[(2S)-3-dibenzofuran-3-yloxy-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol

C29H28N2O4 — CID 57037680

IUPAC1-[(2S)-3-dibenzofuran-3-yloxy-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol
SMILESO[C@H](COc1ccc2c(c1)oc1ccccc12)CN1CCC(O)(c2cnc3ccccc3c2)CC1
InChIInChI=1S/C29H28N2O4/c32-22(19-34-23-9-10-25-24-6-2-4-8-27(24)35-28(25)16-23)18-31-13-11-29(33,12-14-31)21-15-20-5-1-3-7-26(20)30-17-21/h1-10,15-17,22,32-33H,11-14,18-19H2/t22-/m0/s1
InChIKeyMRYRCBTZEYYKIM-QFIPXVFZSA-N
MW468.55 g/mol
LogP4.86
Rot. Bonds6

About 1-[(2S)-3-dibenzofuran-3-yloxy-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol

1-[(2S)-3-dibenzofuran-3-yloxy-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol (PubChem CID 57037680) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-[(2S)-3-dibenzofuran-3-yloxy-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[(2S)-3-dibenzofuran-3-yloxy-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol
PubChem CID57037680
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name1-[(2S)-3-dibenzofuran-3-yloxy-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol
SMILESO[C@H](COc1ccc2c(c1)oc1ccccc12)CN1CCC(O)(c2cnc3ccccc3c2)CC1
InChIInChI=1S/C29H28N2O4/c32-22(19-34-23-9-10-25-24-6-2-4-8-27(24)35-28(25)16-23)18-31-13-11-29(33,12-14-31)21-15-20-5-1-3-7-26(20)30-17-21/h1-10,15-17,22,32-33H,11-14,18-19H2/t22-/m0/s1
InChIKeyMRYRCBTZEYYKIM-QFIPXVFZSA-N
XLogP4.86
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-3-dibenzofuran-3-yloxy-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-dibenzofuran-3-yloxy-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol?
The IUPAC name of 1-[(2S)-3-dibenzofuran-3-yloxy-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol (CID 57037680) is 1-[(2S)-3-dibenzofuran-3-yloxy-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol.
What is the SMILES notation for 1-[(2S)-3-dibenzofuran-3-yloxy-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol?
The canonical SMILES for 1-[(2S)-3-dibenzofuran-3-yloxy-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol is O[C@H](COc1ccc2c(c1)oc1ccccc12)CN1CCC(O)(c2cnc3ccccc3c2)CC1.
What is the InChIKey of 1-[(2S)-3-dibenzofuran-3-yloxy-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol?
The InChIKey is MRYRCBTZEYYKIM-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H28N2O4/c32-22(19-34-23-9-10-25-24-6-2-4-8-27(24)35-28(25)16-23)18-31-13-11-29(33,12-14-31)21-15-20-5-1-3-7-26(20)30-17-21/h1-10,15-17,22,32-33H,11-14,18-19H2/t22-/m0/s1.
What are the key properties of 1-[(2S)-3-dibenzofuran-3-yloxy-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol?
1-[(2S)-3-dibenzofuran-3-yloxy-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol has a molecular weight of 468.55 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-dibenzofuran-3-yloxy-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol is sourced from PubChem (CID 57037680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).