1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone

C25H34N4O3 — CID 124959144

IUPAC1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCC(c2[nH]ncc2C(=O)N2[C@@H](C)CCC[C@@H]2C)CC1
InChIInChI=1S/C25H34N4O3/c1-17-7-6-8-18(2)29(17)25(31)21-16-26-27-24(21)19-11-13-28(14-12-19)23(30)15-20-9-4-5-10-22(20)32-3/h4-5,9-10,16-19H,6-8,11-15H2,1-3H3,(H,26,27)/t17-,18-/m0/s1
InChIKeyGLDAGASFSWDDAN-ROUUACIJSA-N
MW438.57 g/mol
LogP3.77
Rot. Bonds5

About 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone

1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 124959144) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID124959144
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCC(c2[nH]ncc2C(=O)N2[C@@H](C)CCC[C@@H]2C)CC1
InChIInChI=1S/C25H34N4O3/c1-17-7-6-8-18(2)29(17)25(31)21-16-26-27-24(21)19-11-13-28(14-12-19)23(30)15-20-9-4-5-10-22(20)32-3/h4-5,9-10,16-19H,6-8,11-15H2,1-3H3,(H,26,27)/t17-,18-/m0/s1
InChIKeyGLDAGASFSWDDAN-ROUUACIJSA-N
XLogP3.77
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone (CID 124959144) is 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1CCC(c2[nH]ncc2C(=O)N2[C@@H](C)CCC[C@@H]2C)CC1.
What is the InChIKey of 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is GLDAGASFSWDDAN-ROUUACIJSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-17-7-6-8-18(2)29(17)25(31)21-16-26-27-24(21)19-11-13-28(14-12-19)23(30)15-20-9-4-5-10-22(20)32-3/h4-5,9-10,16-19H,6-8,11-15H2,1-3H3,(H,26,27)/t17-,18-/m0/s1.
What are the key properties of 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone?
1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 438.57 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 124959144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).