[(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

C17H27ClN4O — CID 72940680

IUPAC[(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(c3ncccc3Cl)C[C@@H]2CO)CC1
InChIInChI=1S/C17H27ClN4O/c1-2-20-6-8-21(9-7-20)10-14-11-22(12-15(14)13-23)17-16(18)4-3-5-19-17/h3-5,14-15,23H,2,6-13H2,1H3/t14-,15-/m1/s1
InChIKeyXIXCUFWIHIHYOL-HUUCEWRRSA-N
MW338.88 g/mol
LogP1.42
Rot. Bonds5

About [(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

[(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 72940680) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is [(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID72940680
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC Name[(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(c3ncccc3Cl)C[C@@H]2CO)CC1
InChIInChI=1S/C17H27ClN4O/c1-2-20-6-8-21(9-7-20)10-14-11-22(12-15(14)13-23)17-16(18)4-3-5-19-17/h3-5,14-15,23H,2,6-13H2,1H3/t14-,15-/m1/s1
InChIKeyXIXCUFWIHIHYOL-HUUCEWRRSA-N
XLogP1.42
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol 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 [(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol (CID 72940680) is [(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol is CCN1CCN(C[C@@H]2CN(c3ncccc3Cl)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is XIXCUFWIHIHYOL-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-2-20-6-8-21(9-7-20)10-14-11-22(12-15(14)13-23)17-16(18)4-3-5-19-17/h3-5,14-15,23H,2,6-13H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 338.88 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(3-chloro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72940680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).