[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone

C17H31N3O3 — CID 72935082

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCN1CCN(C[C@@H]2CN(C(=O)C3CCOCC3)C[C@@H]2CO)CC1
InChIInChI=1S/C17H31N3O3/c1-18-4-6-19(7-5-18)10-15-11-20(12-16(15)13-21)17(22)14-2-8-23-9-3-14/h14-16,21H,2-13H2,1H3/t15-,16-/m1/s1
InChIKeyNZYZYZFDZDNJRW-HZPDHXFCSA-N
MW325.45 g/mol
LogP-0.27
Rot. Bonds4

About [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 72935082) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID72935082
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCN1CCN(C[C@@H]2CN(C(=O)C3CCOCC3)C[C@@H]2CO)CC1
InChIInChI=1S/C17H31N3O3/c1-18-4-6-19(7-5-18)10-15-11-20(12-16(15)13-21)17(22)14-2-8-23-9-3-14/h14-16,21H,2-13H2,1H3/t15-,16-/m1/s1
InChIKeyNZYZYZFDZDNJRW-HZPDHXFCSA-N
XLogP-0.27
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 72935082) is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone is CN1CCN(C[C@@H]2CN(C(=O)C3CCOCC3)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is NZYZYZFDZDNJRW-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-18-4-6-19(7-5-18)10-15-11-20(12-16(15)13-21)17(22)14-2-8-23-9-3-14/h14-16,21H,2-13H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 325.45 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 72935082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).