8-[4-ethyl-5-(2-hydroxy-2-phenylpropyl)-1,2,4-triazol-3-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one

C20H27N5O3 — CID 167855412

IUPAC8-[4-ethyl-5-(2-hydroxy-2-phenylpropyl)-1,2,4-triazol-3-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
SMILESCCn1c(CC(C)(O)c2ccccc2)nnc1N1CCC2(CC1)COC(=O)N2
InChIInChI=1S/C20H27N5O3/c1-3-25-16(13-19(2,27)15-7-5-4-6-8-15)22-23-17(25)24-11-9-20(10-12-24)14-28-18(26)21-20/h4-8,27H,3,9-14H2,1-2H3,(H,21,26)
InChIKeyZXMFVDGVNIMALQ-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.83
Rot. Bonds5

About 8-[4-ethyl-5-(2-hydroxy-2-phenylpropyl)-1,2,4-triazol-3-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one

8-[4-ethyl-5-(2-hydroxy-2-phenylpropyl)-1,2,4-triazol-3-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 167855412) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 8-[4-ethyl-5-(2-hydroxy-2-phenylpropyl)-1,2,4-triazol-3-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[4-ethyl-5-(2-hydroxy-2-phenylpropyl)-1,2,4-triazol-3-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
PubChem CID167855412
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name8-[4-ethyl-5-(2-hydroxy-2-phenylpropyl)-1,2,4-triazol-3-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
SMILESCCn1c(CC(C)(O)c2ccccc2)nnc1N1CCC2(CC1)COC(=O)N2
InChIInChI=1S/C20H27N5O3/c1-3-25-16(13-19(2,27)15-7-5-4-6-8-15)22-23-17(25)24-11-9-20(10-12-24)14-28-18(26)21-20/h4-8,27H,3,9-14H2,1-2H3,(H,21,26)
InChIKeyZXMFVDGVNIMALQ-UHFFFAOYSA-N
XLogP1.83
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-ethyl-5-(2-hydroxy-2-phenylpropyl)-1,2,4-triazol-3-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[4-ethyl-5-(2-hydroxy-2-phenylpropyl)-1,2,4-triazol-3-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one (CID 167855412) is 8-[4-ethyl-5-(2-hydroxy-2-phenylpropyl)-1,2,4-triazol-3-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[4-ethyl-5-(2-hydroxy-2-phenylpropyl)-1,2,4-triazol-3-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[4-ethyl-5-(2-hydroxy-2-phenylpropyl)-1,2,4-triazol-3-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one is CCn1c(CC(C)(O)c2ccccc2)nnc1N1CCC2(CC1)COC(=O)N2.
What is the InChIKey of 8-[4-ethyl-5-(2-hydroxy-2-phenylpropyl)-1,2,4-triazol-3-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is ZXMFVDGVNIMALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-3-25-16(13-19(2,27)15-7-5-4-6-8-15)22-23-17(25)24-11-9-20(10-12-24)14-28-18(26)21-20/h4-8,27H,3,9-14H2,1-2H3,(H,21,26).
What are the key properties of 8-[4-ethyl-5-(2-hydroxy-2-phenylpropyl)-1,2,4-triazol-3-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?
8-[4-ethyl-5-(2-hydroxy-2-phenylpropyl)-1,2,4-triazol-3-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 385.47 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-ethyl-5-(2-hydroxy-2-phenylpropyl)-1,2,4-triazol-3-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 167855412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).