N-[[8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide

C23H32N4O2 — CID 45166387

IUPACN-[[8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCc1ccc(C)c(CN2CCC3(CCC(CNC(=O)c4ccnn4C)O3)CC2)c1
InChIInChI=1S/C23H32N4O2/c1-17-4-5-18(2)19(14-17)16-27-12-9-23(10-13-27)8-6-20(29-23)15-24-22(28)21-7-11-25-26(21)3/h4-5,7,11,14,20H,6,8-10,12-13,15-16H2,1-3H3,(H,24,28)
InChIKeyVHUKNBSXJBTMJN-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.98
Rot. Bonds5

About N-[[8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide

N-[[8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 45166387) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[[8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide
PubChem CID45166387
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC NameN-[[8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCc1ccc(C)c(CN2CCC3(CCC(CNC(=O)c4ccnn4C)O3)CC2)c1
InChIInChI=1S/C23H32N4O2/c1-17-4-5-18(2)19(14-17)16-27-12-9-23(10-13-27)8-6-20(29-23)15-24-22(28)21-7-11-25-26(21)3/h4-5,7,11,14,20H,6,8-10,12-13,15-16H2,1-3H3,(H,24,28)
InChIKeyVHUKNBSXJBTMJN-UHFFFAOYSA-N
XLogP2.98
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 42213678
(2S)-N-[[(2R)-8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide
CID 42372453
2-methyl-N-[[(2R)-8-[(4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide
CID 42367487
3,5-dimethyl-N-[[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 118755019
2-ethyl-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-5-methylpyrazole-3-carboxamide
CID 45165529
N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(7-methyl-2-oxochromen-4-yl)acetamide
CID 45172256
N-[[8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 45210366
2-(1-methylpyrrol-3-yl)-N-[[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 126464957
N-[(4,4-dimethylcyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
CID 166874447
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 136524248
2-phenyl-N-[[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 45170967
N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 42379776

Frequently Asked Questions

What is the IUPAC name of N-[[8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide (CID 45166387) is N-[[8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide is Cc1ccc(C)c(CN2CCC3(CCC(CNC(=O)c4ccnn4C)O3)CC2)c1.
What is the InChIKey of N-[[8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is VHUKNBSXJBTMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17-4-5-18(2)19(14-17)16-27-12-9-23(10-13-27)8-6-20(29-23)15-24-22(28)21-7-11-25-26(21)3/h4-5,7,11,14,20H,6,8-10,12-13,15-16H2,1-3H3,(H,24,28).
What are the key properties of N-[[8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
N-[[8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 45166387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).