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

C27H35N5OS — CID 142573385

IUPAC3-(2-methoxyphenyl)-9-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
SMILESCOc1ccccc1N1CCC2(CCN(CCCSc3n[nH]c(-c4ccccc4)n3)CC2)CC1
InChIInChI=1S/C27H35N5OS/c1-33-24-11-6-5-10-23(24)32-19-14-27(15-20-32)12-17-31(18-13-27)16-7-21-34-26-28-25(29-30-26)22-8-3-2-4-9-22/h2-6,8-11H,7,12-21H2,1H3,(H,28,29,30)
InChIKeyUNDYONYPTZDMOJ-UHFFFAOYSA-N
MW477.68 g/mol
LogP5.35
Rot. Bonds8

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

3-(2-methoxyphenyl)-9-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 142573385) has the molecular formula C27H35N5OS and a molecular weight of 477.68 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-9-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-9-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
PubChem CID142573385
Molecular FormulaC27H35N5OS
Molecular Weight477.68 g/mol
Exact Mass477.26
IUPAC Name3-(2-methoxyphenyl)-9-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
SMILESCOc1ccccc1N1CCC2(CCN(CCCSc3n[nH]c(-c4ccccc4)n3)CC2)CC1
InChIInChI=1S/C27H35N5OS/c1-33-24-11-6-5-10-23(24)32-19-14-27(15-20-32)12-17-31(18-13-27)16-7-21-34-26-28-25(29-30-26)22-8-3-2-4-9-22/h2-6,8-11H,7,12-21H2,1H3,(H,28,29,30)
InChIKeyUNDYONYPTZDMOJ-UHFFFAOYSA-N
XLogP5.35
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.68
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-9-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-(2-methoxyphenyl)-9-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane (CID 142573385) is 3-(2-methoxyphenyl)-9-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-(2-methoxyphenyl)-9-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-(2-methoxyphenyl)-9-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane is COc1ccccc1N1CCC2(CCN(CCCSc3n[nH]c(-c4ccccc4)n3)CC2)CC1.
What is the InChIKey of 3-(2-methoxyphenyl)-9-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is UNDYONYPTZDMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5OS/c1-33-24-11-6-5-10-23(24)32-19-14-27(15-20-32)12-17-31(18-13-27)16-7-21-34-26-28-25(29-30-26)22-8-3-2-4-9-22/h2-6,8-11H,7,12-21H2,1H3,(H,28,29,30).
What are the key properties of 3-(2-methoxyphenyl)-9-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?
3-(2-methoxyphenyl)-9-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 477.68 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-9-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 142573385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).