N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine

C25H32N4O2 — CID 92603512

IUPACN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
SMILESCOc1ccc(CN(Cc2ccccn2)C[C@H]2CCCO2)cc1Cn1nc(C)cc1C
InChIInChI=1S/C25H32N4O2/c1-19-13-20(2)29(27-19)16-22-14-21(9-10-25(22)30-3)15-28(18-24-8-6-12-31-24)17-23-7-4-5-11-26-23/h4-5,7,9-11,13-14,24H,6,8,12,15-18H2,1-3H3/t24-/m1/s1
InChIKeyILWJAZSKDDIKIE-XMMPIXPASA-N
MW420.56 g/mol
LogP4.13
Rot. Bonds9

About N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine

N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 92603512) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
PubChem CID92603512
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC NameN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
SMILESCOc1ccc(CN(Cc2ccccn2)C[C@H]2CCCO2)cc1Cn1nc(C)cc1C
InChIInChI=1S/C25H32N4O2/c1-19-13-20(2)29(27-19)16-22-14-21(9-10-25(22)30-3)15-28(18-24-8-6-12-31-24)17-23-7-4-5-11-26-23/h4-5,7,9-11,13-14,24H,6,8,12,15-18H2,1-3H3/t24-/m1/s1
InChIKeyILWJAZSKDDIKIE-XMMPIXPASA-N
XLogP4.13
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 95275137
3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propan-1-amine
CID 46982503
N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 144767444
N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 43818156
N-[[2-(4-methylphenyl)pyrimidin-5-yl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 92614286
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846
N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine
CID 92597906
N-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 46953983
1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine
CID 135099921
N-methyl-3-[[oxolan-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine
CID 46983238
N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497332
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 43818563

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine (CID 92603512) is N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine is COc1ccc(CN(Cc2ccccn2)C[C@H]2CCCO2)cc1Cn1nc(C)cc1C.
What is the InChIKey of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is ILWJAZSKDDIKIE-XMMPIXPASA-N. The full InChI is InChI=1S/C25H32N4O2/c1-19-13-20(2)29(27-19)16-22-14-21(9-10-25(22)30-3)15-28(18-24-8-6-12-31-24)17-23-7-4-5-11-26-23/h4-5,7,9-11,13-14,24H,6,8,12,15-18H2,1-3H3/t24-/m1/s1.
What are the key properties of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine?
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 420.56 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 92603512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).