[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone

C19H32N4O3 — CID 156607178

IUPAC[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CC(CO)C(CN3CCN(C)CC3)C2)no1
InChIInChI=1S/C19H32N4O3/c1-14(2)8-17-9-18(20-26-17)19(25)23-11-15(16(12-23)13-24)10-22-6-4-21(3)5-7-22/h9,14-16,24H,4-8,10-13H2,1-3H3
InChIKeyPCKHVBXICMDWSL-UHFFFAOYSA-N
MW364.49 g/mol
LogP0.80
Rot. Bonds6

About [3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone

[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone (PubChem CID 156607178) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is [3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone
PubChem CID156607178
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Name[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CC(CO)C(CN3CCN(C)CC3)C2)no1
InChIInChI=1S/C19H32N4O3/c1-14(2)8-17-9-18(20-26-17)19(25)23-11-15(16(12-23)13-24)10-22-6-4-21(3)5-7-22/h9,14-16,24H,4-8,10-13H2,1-3H3
InChIKeyPCKHVBXICMDWSL-UHFFFAOYSA-N
XLogP0.80
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone
CID 72901671
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 72902862
[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 70728444
3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 72899836
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 72864038
(2-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72890885
[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 156603561
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 72862196
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 70774274
(1,5-dimethylpyrrol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72854374
(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 78084944
[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156605951

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of [3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone (CID 156607178) is [3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone is CC(C)Cc1cc(C(=O)N2CC(CO)C(CN3CCN(C)CC3)C2)no1.
What is the InChIKey of [3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is PCKHVBXICMDWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-14(2)8-17-9-18(20-26-17)19(25)23-11-15(16(12-23)13-24)10-22-6-4-21(3)5-7-22/h9,14-16,24H,4-8,10-13H2,1-3H3.
What are the key properties of [3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone?
[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 364.49 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 156607178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).