1-(3-methylindazol-1-yl)-4-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butane-1,4-dione

C23H27N5O4 — CID 91908183

IUPAC1-(3-methylindazol-1-yl)-4-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butane-1,4-dione
SMILESCc1nn(C(=O)CCC(=O)N2CCC(c3nc(C4CCOCC4)no3)C2)c2ccccc12
InChIInChI=1S/C23H27N5O4/c1-15-18-4-2-3-5-19(18)28(25-15)21(30)7-6-20(29)27-11-8-17(14-27)23-24-22(26-32-23)16-9-12-31-13-10-16/h2-5,16-17H,6-14H2,1H3
InChIKeyKGCIOLHAOVSMTQ-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.06
Rot. Bonds5

About 1-(3-methylindazol-1-yl)-4-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butane-1,4-dione

1-(3-methylindazol-1-yl)-4-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butane-1,4-dione (PubChem CID 91908183) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-(3-methylindazol-1-yl)-4-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3-methylindazol-1-yl)-4-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butane-1,4-dione
PubChem CID91908183
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name1-(3-methylindazol-1-yl)-4-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butane-1,4-dione
SMILESCc1nn(C(=O)CCC(=O)N2CCC(c3nc(C4CCOCC4)no3)C2)c2ccccc12
InChIInChI=1S/C23H27N5O4/c1-15-18-4-2-3-5-19(18)28(25-15)21(30)7-6-20(29)27-11-8-17(14-27)23-24-22(26-32-23)16-9-12-31-13-10-16/h2-5,16-17H,6-14H2,1H3
InChIKeyKGCIOLHAOVSMTQ-UHFFFAOYSA-N
XLogP3.06
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 91908063
2-methyl-1-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 110876417
3-methyl-1-[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 91918755
3-cyclopentyl-1-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 110224458
1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 128988663
2-(2-methylbenzimidazol-1-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128988223
(2-fluorophenyl)-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 91918804
2-(4-fluorophenoxy)-1-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 91918800
[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 91908029
[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 110224452
1-(3-methylindazol-1-yl)-5-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pentane-1,5-dione
CID 91919491
[(3S)-3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 92567947

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylindazol-1-yl)-4-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(3-methylindazol-1-yl)-4-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butane-1,4-dione (CID 91908183) is 1-(3-methylindazol-1-yl)-4-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(3-methylindazol-1-yl)-4-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(3-methylindazol-1-yl)-4-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butane-1,4-dione is Cc1nn(C(=O)CCC(=O)N2CCC(c3nc(C4CCOCC4)no3)C2)c2ccccc12.
What is the InChIKey of 1-(3-methylindazol-1-yl)-4-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butane-1,4-dione?
The InChIKey is KGCIOLHAOVSMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-15-18-4-2-3-5-19(18)28(25-15)21(30)7-6-20(29)27-11-8-17(14-27)23-24-22(26-32-23)16-9-12-31-13-10-16/h2-5,16-17H,6-14H2,1H3.
What are the key properties of 1-(3-methylindazol-1-yl)-4-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butane-1,4-dione?
1-(3-methylindazol-1-yl)-4-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butane-1,4-dione has a molecular weight of 437.50 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylindazol-1-yl)-4-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 91908183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).