(2S)-1-[5-(cyclopropanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one

C21H28N6O2 — CID 97282472

IUPAC(2S)-1-[5-(cyclopropanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESC[C@@H](Cn1cccn1)C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1
InChIInChI=1S/C21H28N6O2/c1-15(13-26-9-2-8-24-26)19(28)25-11-6-21(7-12-25)18-17(22-14-23-18)5-10-27(21)20(29)16-3-4-16/h2,8-9,14-16H,3-7,10-13H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyHAKXCVHSPNGBPC-HNNXBMFYSA-N
MW396.50 g/mol
LogP1.55
Rot. Bonds4

About (2S)-1-[5-(cyclopropanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one

(2S)-1-[5-(cyclopropanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one (PubChem CID 97282472) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is (2S)-1-[5-(cyclopropanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[5-(cyclopropanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
PubChem CID97282472
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name(2S)-1-[5-(cyclopropanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESC[C@@H](Cn1cccn1)C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1
InChIInChI=1S/C21H28N6O2/c1-15(13-26-9-2-8-24-26)19(28)25-11-6-21(7-12-25)18-17(22-14-23-18)5-10-27(21)20(29)16-3-4-16/h2,8-9,14-16H,3-7,10-13H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyHAKXCVHSPNGBPC-HNNXBMFYSA-N
XLogP1.55
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[5-(cyclopropanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(cyclopropanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of (2S)-1-[5-(cyclopropanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one (CID 97282472) is (2S)-1-[5-(cyclopropanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for (2S)-1-[5-(cyclopropanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for (2S)-1-[5-(cyclopropanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one is C[C@@H](Cn1cccn1)C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1.
What is the InChIKey of (2S)-1-[5-(cyclopropanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The InChIKey is HAKXCVHSPNGBPC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-15(13-26-9-2-8-24-26)19(28)25-11-6-21(7-12-25)18-17(22-14-23-18)5-10-27(21)20(29)16-3-4-16/h2,8-9,14-16H,3-7,10-13H2,1H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-1-[5-(cyclopropanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
(2S)-1-[5-(cyclopropanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one has a molecular weight of 396.50 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(cyclopropanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 97282472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).