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

C29H39N5OS — CID 142573380

IUPAC3-(2-methoxyphenyl)-9-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butyl]-3,9-diazaspiro[5.5]undecane
SMILESCOc1ccccc1N1CCC2(CCN(CCCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
InChIInChI=1S/C29H39N5OS/c1-32-27(24-10-4-3-5-11-24)30-31-28(32)36-23-9-8-18-33-19-14-29(15-20-33)16-21-34(22-17-29)25-12-6-7-13-26(25)35-2/h3-7,10-13H,8-9,14-23H2,1-2H3
InChIKeyIMPOGCXTOZKPHA-UHFFFAOYSA-N
MW505.73 g/mol
LogP5.75
Rot. Bonds9

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

3-(2-methoxyphenyl)-9-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 142573380) has the molecular formula C29H39N5OS and a molecular weight of 505.73 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-9-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-9-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butyl]-3,9-diazaspiro[5.5]undecane
PubChem CID142573380
Molecular FormulaC29H39N5OS
Molecular Weight505.73 g/mol
Exact Mass505.29
IUPAC Name3-(2-methoxyphenyl)-9-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butyl]-3,9-diazaspiro[5.5]undecane
SMILESCOc1ccccc1N1CCC2(CCN(CCCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
InChIInChI=1S/C29H39N5OS/c1-32-27(24-10-4-3-5-11-24)30-31-28(32)36-23-9-8-18-33-19-14-29(15-20-33)16-21-34(22-17-29)25-12-6-7-13-26(25)35-2/h3-7,10-13H,8-9,14-23H2,1-2H3
InChIKeyIMPOGCXTOZKPHA-UHFFFAOYSA-N
XLogP5.75
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.73
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-(2-methoxyphenyl)-9-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butyl]-3,9-diazaspiro[5.5]undecane (CID 142573380) is 3-(2-methoxyphenyl)-9-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-(2-methoxyphenyl)-9-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-(2-methoxyphenyl)-9-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butyl]-3,9-diazaspiro[5.5]undecane is COc1ccccc1N1CCC2(CCN(CCCCSc3nnc(-c4ccccc4)n3C)CC2)CC1.
What is the InChIKey of 3-(2-methoxyphenyl)-9-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is IMPOGCXTOZKPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5OS/c1-32-27(24-10-4-3-5-11-24)30-31-28(32)36-23-9-8-18-33-19-14-29(15-20-33)16-21-34(22-17-29)25-12-6-7-13-26(25)35-2/h3-7,10-13H,8-9,14-23H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-9-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butyl]-3,9-diazaspiro[5.5]undecane?
3-(2-methoxyphenyl)-9-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 505.73 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-9-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 142573380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).