2-[(3-methoxyphenyl)methyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

C20H25N5O3 — CID 70765765

IUPAC2-[(3-methoxyphenyl)methyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCOc1cccc(CN2CC3(CCN(C(=O)Cn4cncn4)CC3)CC2=O)c1
InChIInChI=1S/C20H25N5O3/c1-28-17-4-2-3-16(9-17)11-24-13-20(10-18(24)26)5-7-23(8-6-20)19(27)12-25-15-21-14-22-25/h2-4,9,14-15H,5-8,10-13H2,1H3
InChIKeyNYCMWCWCQJWOED-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.33
Rot. Bonds5

About 2-[(3-methoxyphenyl)methyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

2-[(3-methoxyphenyl)methyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 70765765) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID70765765
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name2-[(3-methoxyphenyl)methyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCOc1cccc(CN2CC3(CCN(C(=O)Cn4cncn4)CC3)CC2=O)c1
InChIInChI=1S/C20H25N5O3/c1-28-17-4-2-3-16(9-17)11-24-13-20(10-18(24)26)5-7-23(8-6-20)19(27)12-25-15-21-14-22-25/h2-4,9,14-15H,5-8,10-13H2,1H3
InChIKeyNYCMWCWCQJWOED-UHFFFAOYSA-N
XLogP1.33
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70769440
2-[(3-methoxyphenyl)methyl]-8-[2-[(2R)-morpholin-2-yl]acetyl]-2,8-diazaspiro[4.5]decan-3-one
CID 97282409
2-[(3-methoxyphenyl)methyl]-8-(5-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
CID 70733639
2-benzyl-8-(2-imidazol-1-ylacetyl)-2,8-diazaspiro[4.5]decan-3-one
CID 70787556
N-[(3-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 78780331
8-(2-ethoxyacetyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98896665
(5S)-2-[(3-methoxyphenyl)methyl]-7-(pyridazine-4-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373946
(5R)-2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373943
2-(2-hydroxyethyl)-9-[3-(3-methoxyphenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72874006
[(5S)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone
CID 97482755
2-[(4-chlorophenyl)methyl]-8-(2-imidazol-1-ylacetyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72841661
1-[2-[2-(2-methoxyethoxy)acetyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
CID 3812253

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one (CID 70765765) is 2-[(3-methoxyphenyl)methyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one is COc1cccc(CN2CC3(CCN(C(=O)Cn4cncn4)CC3)CC2=O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is NYCMWCWCQJWOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-28-17-4-2-3-16(9-17)11-24-13-20(10-18(24)26)5-7-23(8-6-20)19(27)12-25-15-21-14-22-25/h2-4,9,14-15H,5-8,10-13H2,1H3.
What are the key properties of 2-[(3-methoxyphenyl)methyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one?
2-[(3-methoxyphenyl)methyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 383.45 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 70765765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).