(5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole

C27H37N3O2 — CID 100988997

IUPAC(5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
SMILESCCC(CC)(OC)[C@@H]1CCCN1N1C(c2ccccc2)=NO[C@@]1(C)CCc1ccccc1
InChIInChI=1S/C27H37N3O2/c1-5-27(6-2,31-4)24-18-13-21-29(24)30-25(23-16-11-8-12-17-23)28-32-26(30,3)20-19-22-14-9-7-10-15-22/h7-12,14-17,24H,5-6,13,18-21H2,1-4H3/t24-,26-/m0/s1
InChIKeyDOOBQNWZKVAVCV-AHWVRZQESA-N
MW435.61 g/mol
LogP5.61
Rot. Bonds9

About (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole

(5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole (PubChem CID 100988997) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name(5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
PubChem CID100988997
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name(5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
SMILESCCC(CC)(OC)[C@@H]1CCCN1N1C(c2ccccc2)=NO[C@@]1(C)CCc1ccccc1
InChIInChI=1S/C27H37N3O2/c1-5-27(6-2,31-4)24-18-13-21-29(24)30-25(23-16-11-8-12-17-23)28-32-26(30,3)20-19-22-14-9-7-10-15-22/h7-12,14-17,24H,5-6,13,18-21H2,1-4H3/t24-,26-/m0/s1
InChIKeyDOOBQNWZKVAVCV-AHWVRZQESA-N
XLogP5.61
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-3-(4-fluorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988971
5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole
CID 12503561
(5S)-4-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 11002758
(5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 11111859
(5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988970
(5R)-4-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988973
(5R)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988974
(5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988975
(5S)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 100988984
(5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 100988985
(5S)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 100988986
(5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 100988987

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole?
The IUPAC name of (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole (CID 100988997) is (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole.
What is the SMILES notation for (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole?
The canonical SMILES for (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole is CCC(CC)(OC)[C@@H]1CCCN1N1C(c2ccccc2)=NO[C@@]1(C)CCc1ccccc1.
What is the InChIKey of (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole?
The InChIKey is DOOBQNWZKVAVCV-AHWVRZQESA-N. The full InChI is InChI=1S/C27H37N3O2/c1-5-27(6-2,31-4)24-18-13-21-29(24)30-25(23-16-11-8-12-17-23)28-32-26(30,3)20-19-22-14-9-7-10-15-22/h7-12,14-17,24H,5-6,13,18-21H2,1-4H3/t24-,26-/m0/s1.
What are the key properties of (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole?
(5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole has a molecular weight of 435.61 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 100988997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).