(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol

C22H23N3O3 — CID 50949517

IUPAC(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2cccn2-c2ccccn2)CC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O3/c26-19-14-24(13-17-4-3-10-25(17)22-5-1-2-9-23-22)11-8-18(19)16-6-7-20-21(12-16)28-15-27-20/h1-7,9-10,12,18-19,26H,8,11,13-15H2/t18-,19+/m0/s1
InChIKeyJEKXOJJKFNYWED-RBUKOAKNSA-N
MW377.44 g/mol
LogP2.95
Rot. Bonds4

About (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol

(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol (PubChem CID 50949517) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol
PubChem CID50949517
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2cccn2-c2ccccn2)CC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O3/c26-19-14-24(13-17-4-3-10-25(17)22-5-1-2-9-23-22)11-8-18(19)16-6-7-20-21(12-16)28-15-27-20/h1-7,9-10,12,18-19,26H,8,11,13-15H2/t18-,19+/m0/s1
InChIKeyJEKXOJJKFNYWED-RBUKOAKNSA-N
XLogP2.95
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol (CID 50949517) is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol is O[C@@H]1CN(Cc2cccn2-c2ccccn2)CC[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol?
The InChIKey is JEKXOJJKFNYWED-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H23N3O3/c26-19-14-24(13-17-4-3-10-25(17)22-5-1-2-9-23-22)11-8-18(19)16-6-7-20-21(12-16)28-15-27-20/h1-7,9-10,12,18-19,26H,8,11,13-15H2/t18-,19+/m0/s1.
What are the key properties of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol?
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol has a molecular weight of 377.44 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 50949517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).