1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one

C19H30N4O2 — CID 72939929

IUPAC1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESCN1CCN(C[C@@H]2CN(C(=O)CCc3ccccn3)C[C@@H]2CO)CC1
InChIInChI=1S/C19H30N4O2/c1-21-8-10-22(11-9-21)12-16-13-23(14-17(16)15-24)19(25)6-5-18-4-2-3-7-20-18/h2-4,7,16-17,24H,5-6,8-15H2,1H3/t16-,17-/m1/s1
InChIKeyZZFAQPNBFYINOR-IAGOWNOFSA-N
MW346.47 g/mol
LogP0.33
Rot. Bonds6

About 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one

1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one (PubChem CID 72939929) has the molecular formula C19H30N4O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
PubChem CID72939929
Molecular FormulaC19H30N4O2
Molecular Weight346.47 g/mol
Exact Mass346.24
IUPAC Name1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESCN1CCN(C[C@@H]2CN(C(=O)CCc3ccccn3)C[C@@H]2CO)CC1
InChIInChI=1S/C19H30N4O2/c1-21-8-10-22(11-9-21)12-16-13-23(14-17(16)15-24)19(25)6-5-18-4-2-3-7-20-18/h2-4,7,16-17,24H,5-6,8-15H2,1H3/t16-,17-/m1/s1
InChIKeyZZFAQPNBFYINOR-IAGOWNOFSA-N
XLogP0.33
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 133139254
3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 72937446
1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one
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1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 72868157
[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156605951
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
1-[3-(methylamino)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 81466575
8-methyl-2-(3-pyridin-2-ylpropanoyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 50961999
[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 70788915
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 70762881
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 70707825
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 72862196

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one (CID 72939929) is 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one is CN1CCN(C[C@@H]2CN(C(=O)CCc3ccccn3)C[C@@H]2CO)CC1.
What is the InChIKey of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The InChIKey is ZZFAQPNBFYINOR-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-21-8-10-22(11-9-21)12-16-13-23(14-17(16)15-24)19(25)6-5-18-4-2-3-7-20-18/h2-4,7,16-17,24H,5-6,8-15H2,1H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 346.47 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 72939929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).