[3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone

C18H17N3O2 — CID 75131646

IUPAC[3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
SMILESCc1ccc2oc(C3CCN(C(=O)c4cccnc4)C3)nc2c1
InChIInChI=1S/C18H17N3O2/c1-12-4-5-16-15(9-12)20-17(23-16)14-6-8-21(11-14)18(22)13-3-2-7-19-10-13/h2-5,7,9-10,14H,6,8,11H2,1H3
InChIKeyURYQCDZFRGFOPL-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.16
Rot. Bonds2

About [3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone

[3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 75131646) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is [3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
PubChem CID75131646
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name[3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
SMILESCc1ccc2oc(C3CCN(C(=O)c4cccnc4)C3)nc2c1
InChIInChI=1S/C18H17N3O2/c1-12-4-5-16-15(9-12)20-17(23-16)14-6-8-21(11-14)18(22)13-3-2-7-19-10-13/h2-5,7,9-10,14H,6,8,11H2,1H3
InChIKeyURYQCDZFRGFOPL-UHFFFAOYSA-N
XLogP3.16
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 95292486
pyridin-3-yl-[(3R)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 92577678
[(3R)-3-[4-(dimethylamino)pyrazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124963398
[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95822301
[(3R)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95822300
[3-(1H-indol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 113088338
[(1R,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]-pyridin-3-ylmethanone
CID 98470590
3-(5-methyl-1,3-benzoxazol-2-yl)-N-phenylpyrrolidin-1-amine
CID 91352161
[3-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 75131651
2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110803012
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone
CID 55866368
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-fluoro-5-methyl-2-pyridinyl)methanone
CID 146075115

Frequently Asked Questions

What is the IUPAC name of [3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone (CID 75131646) is [3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone is Cc1ccc2oc(C3CCN(C(=O)c4cccnc4)C3)nc2c1.
What is the InChIKey of [3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is URYQCDZFRGFOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-12-4-5-16-15(9-12)20-17(23-16)14-6-8-21(11-14)18(22)13-3-2-7-19-10-13/h2-5,7,9-10,14H,6,8,11H2,1H3.
What are the key properties of [3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone?
[3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 307.35 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 75131646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).