1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone

C18H29N3O2 — CID 70757901

IUPAC1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN2C[C@@H](CN3CCCC3)[C@@H](CO)C2)n(C)c1
InChIInChI=1S/C18H29N3O2/c1-14(23)15-7-18(19(2)8-15)12-21-10-16(17(11-21)13-22)9-20-5-3-4-6-20/h7-8,16-17,22H,3-6,9-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyXFNOBDWKQIWMOX-IAGOWNOFSA-N
MW319.45 g/mol
LogP1.36
Rot. Bonds6

About 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone

1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone (PubChem CID 70757901) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone
PubChem CID70757901
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN2C[C@@H](CN3CCCC3)[C@@H](CO)C2)n(C)c1
InChIInChI=1S/C18H29N3O2/c1-14(23)15-7-18(19(2)8-15)12-21-10-16(17(11-21)13-22)9-20-5-3-4-6-20/h7-8,16-17,22H,3-6,9-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyXFNOBDWKQIWMOX-IAGOWNOFSA-N
XLogP1.36
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone 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-[5-[[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone (CID 70757901) is 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone is CC(=O)c1cc(CN2C[C@@H](CN3CCCC3)[C@@H](CO)C2)n(C)c1.
What is the InChIKey of 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
The InChIKey is XFNOBDWKQIWMOX-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14(23)15-7-18(19(2)8-15)12-21-10-16(17(11-21)13-22)9-20-5-3-4-6-20/h7-8,16-17,22H,3-6,9-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone has a molecular weight of 319.45 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone is sourced from PubChem (CID 70757901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).