1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine

C21H36N4O — CID 42512102

IUPAC1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine
SMILESCn1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cn1
InChIInChI=1S/C21H36N4O/c1-23-14-19(13-22-23)16-24(17-21-7-4-12-26-21)15-18-8-10-25(11-9-18)20-5-2-3-6-20/h13-14,18,20-21H,2-12,15-17H2,1H3/t21-/m0/s1
InChIKeyLPHQTRGGABHAPK-NRFANRHFSA-N
MW360.55 g/mol
LogP3.06
Rot. Bonds7

About 1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine

1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine (PubChem CID 42512102) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine
PubChem CID42512102
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine
SMILESCn1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cn1
InChIInChI=1S/C21H36N4O/c1-23-14-19(13-22-23)16-24(17-21-7-4-12-26-21)15-18-8-10-25(11-9-18)20-5-2-3-6-20/h13-14,18,20-21H,2-12,15-17H2,1H3/t21-/m0/s1
InChIKeyLPHQTRGGABHAPK-NRFANRHFSA-N
XLogP3.06
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine?
The IUPAC name of 1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine (CID 42512102) is 1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine?
The canonical SMILES for 1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine is Cn1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cn1.
What is the InChIKey of 1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine?
The InChIKey is LPHQTRGGABHAPK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H36N4O/c1-23-14-19(13-22-23)16-24(17-21-7-4-12-26-21)15-18-8-10-25(11-9-18)20-5-2-3-6-20/h13-14,18,20-21H,2-12,15-17H2,1H3/t21-/m0/s1.
What are the key properties of 1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine?
1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine has a molecular weight of 360.55 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine is sourced from PubChem (CID 42512102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).