4-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2-methylbenzamide

C23H30N6O3 — CID 157386313

IUPAC4-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2-methylbenzamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(N)=O)c(C)c3)CC2)n1
InChIInChI=1S/C23H30N6O3/c1-16-14-18(4-5-19(16)21(24)31)15-28-10-3-7-23(28)8-12-27(13-9-23)22(32)29-11-6-20(26-29)25-17(2)30/h4-6,11,14H,3,7-10,12-13,15H2,1-2H3,(H2,24,31)(H,25,26,30)
InChIKeyBLLYHBDOHZEUTL-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.35
Rot. Bonds4

About 4-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2-methylbenzamide

4-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2-methylbenzamide (PubChem CID 157386313) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2-methylbenzamide
PubChem CID157386313
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name4-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2-methylbenzamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(N)=O)c(C)c3)CC2)n1
InChIInChI=1S/C23H30N6O3/c1-16-14-18(4-5-19(16)21(24)31)15-28-10-3-7-23(28)8-12-27(13-9-23)22(32)29-11-6-20(26-29)25-17(2)30/h4-6,11,14H,3,7-10,12-13,15H2,1-2H3,(H2,24,31)(H,25,26,30)
InChIKeyBLLYHBDOHZEUTL-UHFFFAOYSA-N
XLogP2.35
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2-methylbenzamide?
The IUPAC name of 4-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2-methylbenzamide (CID 157386313) is 4-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for 4-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2-methylbenzamide?
The canonical SMILES for 4-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2-methylbenzamide is CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(N)=O)c(C)c3)CC2)n1.
What is the InChIKey of 4-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2-methylbenzamide?
The InChIKey is BLLYHBDOHZEUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-16-14-18(4-5-19(16)21(24)31)15-28-10-3-7-23(28)8-12-27(13-9-23)22(32)29-11-6-20(26-29)25-17(2)30/h4-6,11,14H,3,7-10,12-13,15H2,1-2H3,(H2,24,31)(H,25,26,30).
What are the key properties of 4-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2-methylbenzamide?
4-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2-methylbenzamide has a molecular weight of 438.53 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 157386313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).