3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one

C22H23N3O5 — CID 90641579

IUPAC3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCCC(Cc4nc(C5CC5)no4)C3)c(=O)oc12
InChIInChI=1S/C22H23N3O5/c1-28-17-6-2-5-15-11-16(22(27)29-19(15)17)21(26)25-9-3-4-13(12-25)10-18-23-20(24-30-18)14-7-8-14/h2,5-6,11,13-14H,3-4,7-10,12H2,1H3
InChIKeyYVNGVCBVYCLPBL-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.16
Rot. Bonds5

About 3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one

3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one (PubChem CID 90641579) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one
PubChem CID90641579
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCCC(Cc4nc(C5CC5)no4)C3)c(=O)oc12
InChIInChI=1S/C22H23N3O5/c1-28-17-6-2-5-15-11-16(22(27)29-19(15)17)21(26)25-9-3-4-13(12-25)10-18-23-20(24-30-18)14-7-8-14/h2,5-6,11,13-14H,3-4,7-10,12H2,1H3
InChIKeyYVNGVCBVYCLPBL-UHFFFAOYSA-N
XLogP3.16
TPSA98.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 90641486
8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 129416514
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 90641474
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone
CID 86265842
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 90641503
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
(5-bromofuran-2-yl)-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90641539
3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 122268144
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 86265900
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 90641504

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one?
The IUPAC name of 3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one (CID 90641579) is 3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one is COc1cccc2cc(C(=O)N3CCCC(Cc4nc(C5CC5)no4)C3)c(=O)oc12.
What is the InChIKey of 3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one?
The InChIKey is YVNGVCBVYCLPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-28-17-6-2-5-15-11-16(22(27)29-19(15)17)21(26)25-9-3-4-13(12-25)10-18-23-20(24-30-18)14-7-8-14/h2,5-6,11,13-14H,3-4,7-10,12H2,1H3.
What are the key properties of 3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one?
3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one has a molecular weight of 409.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one is sourced from PubChem (CID 90641579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).