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

C17H28N4O3 — CID 156603561

IUPAC[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1ocnc1C(=O)N1CC(CO)C(CN2CCCN(C)CC2)C1
InChIInChI=1S/C17H28N4O3/c1-13-16(18-12-24-13)17(23)21-9-14(15(10-21)11-22)8-20-5-3-4-19(2)6-7-20/h12,14-15,22H,3-11H2,1-2H3
InChIKeySBEIUQIGQGKTDW-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.30
Rot. Bonds4

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

[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone (PubChem CID 156603561) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is [3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
PubChem CID156603561
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1ocnc1C(=O)N1CC(CO)C(CN2CCCN(C)CC2)C1
InChIInChI=1S/C17H28N4O3/c1-13-16(18-12-24-13)17(23)21-9-14(15(10-21)11-22)8-20-5-3-4-19(2)6-7-20/h12,14-15,22H,3-11H2,1-2H3
InChIKeySBEIUQIGQGKTDW-UHFFFAOYSA-N
XLogP0.30
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
(1,5-dimethylpyrrol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72854374
(2,6-difluoro-3-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70720540
3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 72899836
(1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 156603563
(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 78084944
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 70762881
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 70736275
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 70774274
(3-ethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70777017
(3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70759657
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 70747047

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone (CID 156603561) is [3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone is Cc1ocnc1C(=O)N1CC(CO)C(CN2CCCN(C)CC2)C1.
What is the InChIKey of [3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The InChIKey is SBEIUQIGQGKTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-13-16(18-12-24-13)17(23)21-9-14(15(10-21)11-22)8-20-5-3-4-19(2)6-7-20/h12,14-15,22H,3-11H2,1-2H3.
What are the key properties of [3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone has a molecular weight of 336.44 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 156603561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).