1-[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C21H34N4O3 — CID 91922125

IUPAC1-[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCOCC1CN(C(C)=O)CC12CCN(C(=O)CCc1c(C)nn(C)c1C)CC2
InChIInChI=1S/C21H34N4O3/c1-15-19(16(2)23(4)22-15)6-7-20(27)24-10-8-21(9-11-24)14-25(17(3)26)12-18(21)13-28-5/h18H,6-14H2,1-5H3
InChIKeyBDWACMMDVSRNAJ-UHFFFAOYSA-N
MW390.53 g/mol
LogP1.70
Rot. Bonds5

About 1-[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 91922125) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID91922125
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name1-[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCOCC1CN(C(C)=O)CC12CCN(C(=O)CCc1c(C)nn(C)c1C)CC2
InChIInChI=1S/C21H34N4O3/c1-15-19(16(2)23(4)22-15)6-7-20(27)24-10-8-21(9-11-24)14-25(17(3)26)12-18(21)13-28-5/h18H,6-14H2,1-5H3
InChIKeyBDWACMMDVSRNAJ-UHFFFAOYSA-N
XLogP1.70
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 91922125) is 1-[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is COCC1CN(C(C)=O)CC12CCN(C(=O)CCc1c(C)nn(C)c1C)CC2.
What is the InChIKey of 1-[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is BDWACMMDVSRNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-15-19(16(2)23(4)22-15)6-7-20(27)24-10-8-21(9-11-24)14-25(17(3)26)12-18(21)13-28-5/h18H,6-14H2,1-5H3.
What are the key properties of 1-[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 390.53 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 91922125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).