[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone

C22H29N3O3 — CID 133128773

IUPAC[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)no1)N1C[C@@H](CO)[C@@H](CN2CCCCCC2)C1
InChIInChI=1S/C22H29N3O3/c26-16-19-15-25(14-18(19)13-24-10-6-1-2-7-11-24)22(27)21-12-20(23-28-21)17-8-4-3-5-9-17/h3-5,8-9,12,18-19,26H,1-2,6-7,10-11,13-16H2/t18-,19-/m0/s1
InChIKeyRIGTUIUDISYORR-OALUTQOASA-N
MW383.49 g/mol
LogP2.90
Rot. Bonds5

About [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone

[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone (PubChem CID 133128773) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
PubChem CID133128773
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)no1)N1C[C@@H](CO)[C@@H](CN2CCCCCC2)C1
InChIInChI=1S/C22H29N3O3/c26-16-19-15-25(14-18(19)13-24-10-6-1-2-7-11-24)22(27)21-12-20(23-28-21)17-8-4-3-5-9-17/h3-5,8-9,12,18-19,26H,1-2,6-7,10-11,13-16H2/t18-,19-/m0/s1
InChIKeyRIGTUIUDISYORR-OALUTQOASA-N
XLogP2.90
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 133122748
1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidine-3-carboxylic acid
CID 119167795
[4-(hydroxymethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 60956875
[(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-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 70713605
[(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
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70765948
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 72862196
[(3R,4R)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70726029
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-3-ylmethanone
CID 70737092
2-methyl-1-(3-phenyl-1,2-oxazol-5-yl)-3-piperidin-1-ylpropan-1-one
CID 15227816
(3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952058

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone (CID 133128773) is [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone is O=C(c1cc(-c2ccccc2)no1)N1C[C@@H](CO)[C@@H](CN2CCCCCC2)C1.
What is the InChIKey of [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone?
The InChIKey is RIGTUIUDISYORR-OALUTQOASA-N. The full InChI is InChI=1S/C22H29N3O3/c26-16-19-15-25(14-18(19)13-24-10-6-1-2-7-11-24)22(27)21-12-20(23-28-21)17-8-4-3-5-9-17/h3-5,8-9,12,18-19,26H,1-2,6-7,10-11,13-16H2/t18-,19-/m0/s1.
What are the key properties of [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone?
[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone has a molecular weight of 383.49 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 133128773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).