8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]quinoline

C20H23N5O — CID 74239290

IUPAC8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]quinoline
SMILESc1cnc2c(-n3nc(C4CCOCC4)nc3[C@H]3CCCN3)cccc2c1
InChIInChI=1S/C20H23N5O/c1-4-14-5-2-11-22-18(14)17(7-1)25-20(16-6-3-10-21-16)23-19(24-25)15-8-12-26-13-9-15/h1-2,4-5,7,11,15-16,21H,3,6,8-10,12-13H2/t16-/m1/s1
InChIKeyWXUPTTPMSCTTSW-MRXNPFEDSA-N
MW349.44 g/mol
LogP3.13
Rot. Bonds3

About 8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]quinoline

8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]quinoline (PubChem CID 74239290) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]quinoline.

Molecular Properties

Compound Name8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]quinoline
PubChem CID74239290
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]quinoline
SMILESc1cnc2c(-n3nc(C4CCOCC4)nc3[C@H]3CCCN3)cccc2c1
InChIInChI=1S/C20H23N5O/c1-4-14-5-2-11-22-18(14)17(7-1)25-20(16-6-3-10-21-16)23-19(24-25)15-8-12-26-13-9-15/h1-2,4-5,7,11,15-16,21H,3,6,8-10,12-13H2/t16-/m1/s1
InChIKeyWXUPTTPMSCTTSW-MRXNPFEDSA-N
XLogP3.13
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]quinoline?
The IUPAC name of 8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]quinoline (CID 74239290) is 8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]quinoline.
What is the SMILES notation for 8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]quinoline?
The canonical SMILES for 8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]quinoline is c1cnc2c(-n3nc(C4CCOCC4)nc3[C@H]3CCCN3)cccc2c1.
What is the InChIKey of 8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]quinoline?
The InChIKey is WXUPTTPMSCTTSW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N5O/c1-4-14-5-2-11-22-18(14)17(7-1)25-20(16-6-3-10-21-16)23-19(24-25)15-8-12-26-13-9-15/h1-2,4-5,7,11,15-16,21H,3,6,8-10,12-13H2/t16-/m1/s1.
What are the key properties of 8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]quinoline?
8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]quinoline has a molecular weight of 349.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]quinoline is sourced from PubChem (CID 74239290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).