3-(2-methoxyphenyl)-9-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,9-diazaspiro[5.5]undecane

C27H35N5OS — CID 142573449

IUPAC3-(2-methoxyphenyl)-9-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,9-diazaspiro[5.5]undecane
SMILESCOc1ccccc1N1CCC2(CCN(CCSc3nnc(-c4ccccc4)n3C)CC2)CC1
InChIInChI=1S/C27H35N5OS/c1-30-25(22-8-4-3-5-9-22)28-29-26(30)34-21-20-31-16-12-27(13-17-31)14-18-32(19-15-27)23-10-6-7-11-24(23)33-2/h3-11H,12-21H2,1-2H3
InChIKeyNCWGEGAYIHJRDE-UHFFFAOYSA-N
MW477.68 g/mol
LogP4.97
Rot. Bonds7

About 3-(2-methoxyphenyl)-9-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,9-diazaspiro[5.5]undecane

3-(2-methoxyphenyl)-9-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 142573449) has the molecular formula C27H35N5OS and a molecular weight of 477.68 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-9-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-9-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,9-diazaspiro[5.5]undecane
PubChem CID142573449
Molecular FormulaC27H35N5OS
Molecular Weight477.68 g/mol
Exact Mass477.26
IUPAC Name3-(2-methoxyphenyl)-9-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,9-diazaspiro[5.5]undecane
SMILESCOc1ccccc1N1CCC2(CCN(CCSc3nnc(-c4ccccc4)n3C)CC2)CC1
InChIInChI=1S/C27H35N5OS/c1-30-25(22-8-4-3-5-9-22)28-29-26(30)34-21-20-31-16-12-27(13-17-31)14-18-32(19-15-27)23-10-6-7-11-24(23)33-2/h3-11H,12-21H2,1-2H3
InChIKeyNCWGEGAYIHJRDE-UHFFFAOYSA-N
XLogP4.97
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.68
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-9-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-(2-methoxyphenyl)-9-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,9-diazaspiro[5.5]undecane (CID 142573449) is 3-(2-methoxyphenyl)-9-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-(2-methoxyphenyl)-9-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-(2-methoxyphenyl)-9-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,9-diazaspiro[5.5]undecane is COc1ccccc1N1CCC2(CCN(CCSc3nnc(-c4ccccc4)n3C)CC2)CC1.
What is the InChIKey of 3-(2-methoxyphenyl)-9-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is NCWGEGAYIHJRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5OS/c1-30-25(22-8-4-3-5-9-22)28-29-26(30)34-21-20-31-16-12-27(13-17-31)14-18-32(19-15-27)23-10-6-7-11-24(23)33-2/h3-11H,12-21H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-9-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,9-diazaspiro[5.5]undecane?
3-(2-methoxyphenyl)-9-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 477.68 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-9-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 142573449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).