2-methyl-5-[(3S)-8-(2-phenylethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-yl]-1,3,4-oxadiazole

C25H31N5O — CID 164640471

IUPAC2-methyl-5-[(3S)-8-(2-phenylethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-yl]-1,3,4-oxadiazole
SMILESCc1nnc([C@@H]2CC3(CCN(CCc4ccccc4)CC3)CN2Cc2cccnc2)o1
InChIInChI=1S/C25H31N5O/c1-20-27-28-24(31-20)23-16-25(19-30(23)18-22-8-5-12-26-17-22)10-14-29(15-11-25)13-9-21-6-3-2-4-7-21/h2-8,12,17,23H,9-11,13-16,18-19H2,1H3/t23-/m0/s1
InChIKeyFUJXZBUKFVFSSS-QHCPKHFHSA-N
MW417.56 g/mol
LogP4.04
Rot. Bonds6

About 2-methyl-5-[(3S)-8-(2-phenylethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-yl]-1,3,4-oxadiazole

2-methyl-5-[(3S)-8-(2-phenylethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-yl]-1,3,4-oxadiazole (PubChem CID 164640471) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-methyl-5-[(3S)-8-(2-phenylethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[(3S)-8-(2-phenylethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-yl]-1,3,4-oxadiazole
PubChem CID164640471
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name2-methyl-5-[(3S)-8-(2-phenylethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-yl]-1,3,4-oxadiazole
SMILESCc1nnc([C@@H]2CC3(CCN(CCc4ccccc4)CC3)CN2Cc2cccnc2)o1
InChIInChI=1S/C25H31N5O/c1-20-27-28-24(31-20)23-16-25(19-30(23)18-22-8-5-12-26-17-22)10-14-29(15-11-25)13-9-21-6-3-2-4-7-21/h2-8,12,17,23H,9-11,13-16,18-19H2,1H3/t23-/m0/s1
InChIKeyFUJXZBUKFVFSSS-QHCPKHFHSA-N
XLogP4.04
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3S)-8-(2-phenylethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[(3S)-8-(2-phenylethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-yl]-1,3,4-oxadiazole (CID 164640471) is 2-methyl-5-[(3S)-8-(2-phenylethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[(3S)-8-(2-phenylethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[(3S)-8-(2-phenylethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-yl]-1,3,4-oxadiazole is Cc1nnc([C@@H]2CC3(CCN(CCc4ccccc4)CC3)CN2Cc2cccnc2)o1.
What is the InChIKey of 2-methyl-5-[(3S)-8-(2-phenylethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-yl]-1,3,4-oxadiazole?
The InChIKey is FUJXZBUKFVFSSS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N5O/c1-20-27-28-24(31-20)23-16-25(19-30(23)18-22-8-5-12-26-17-22)10-14-29(15-11-25)13-9-21-6-3-2-4-7-21/h2-8,12,17,23H,9-11,13-16,18-19H2,1H3/t23-/m0/s1.
What are the key properties of 2-methyl-5-[(3S)-8-(2-phenylethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-yl]-1,3,4-oxadiazole?
2-methyl-5-[(3S)-8-(2-phenylethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-yl]-1,3,4-oxadiazole has a molecular weight of 417.56 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3S)-8-(2-phenylethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 164640471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).