(3R,5R)-5-ethyl-1-[(5-methyl-2-pyrimidin-4-yl-1H-imidazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide

C22H32N6O2 — CID 54586504

IUPAC(3R,5R)-5-ethyl-1-[(5-methyl-2-pyrimidin-4-yl-1H-imidazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
SMILESCC[C@@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(-c3ccncn3)[nH]c2C)C1
InChIInChI=1S/C22H32N6O2/c1-3-16-9-17(22(29)24-10-18-5-4-8-30-18)12-28(11-16)13-20-15(2)26-21(27-20)19-6-7-23-14-25-19/h6-7,14,16-18H,3-5,8-13H2,1-2H3,(H,24,29)(H,26,27)/t16-,17-,18-/m1/s1
InChIKeyYONXKMKVPCFCPH-KZNAEPCWSA-N
MW412.54 g/mol
LogP2.32
Rot. Bonds7

About (3R,5R)-5-ethyl-1-[(5-methyl-2-pyrimidin-4-yl-1H-imidazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide

(3R,5R)-5-ethyl-1-[(5-methyl-2-pyrimidin-4-yl-1H-imidazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide (PubChem CID 54586504) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (3R,5R)-5-ethyl-1-[(5-methyl-2-pyrimidin-4-yl-1H-imidazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-5-ethyl-1-[(5-methyl-2-pyrimidin-4-yl-1H-imidazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
PubChem CID54586504
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name(3R,5R)-5-ethyl-1-[(5-methyl-2-pyrimidin-4-yl-1H-imidazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
SMILESCC[C@@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(-c3ccncn3)[nH]c2C)C1
InChIInChI=1S/C22H32N6O2/c1-3-16-9-17(22(29)24-10-18-5-4-8-30-18)12-28(11-16)13-20-15(2)26-21(27-20)19-6-7-23-14-25-19/h6-7,14,16-18H,3-5,8-13H2,1-2H3,(H,24,29)(H,26,27)/t16-,17-,18-/m1/s1
InChIKeyYONXKMKVPCFCPH-KZNAEPCWSA-N
XLogP2.32
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,5R)-5-ethyl-1-[(5-methyl-2-pyrimidin-4-yl-1H-imidazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-ethyl-1-[(5-methyl-2-pyrimidin-4-yl-1H-imidazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3R,5R)-5-ethyl-1-[(5-methyl-2-pyrimidin-4-yl-1H-imidazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide (CID 54586504) is (3R,5R)-5-ethyl-1-[(5-methyl-2-pyrimidin-4-yl-1H-imidazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-5-ethyl-1-[(5-methyl-2-pyrimidin-4-yl-1H-imidazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,5R)-5-ethyl-1-[(5-methyl-2-pyrimidin-4-yl-1H-imidazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide is CC[C@@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(-c3ccncn3)[nH]c2C)C1.
What is the InChIKey of (3R,5R)-5-ethyl-1-[(5-methyl-2-pyrimidin-4-yl-1H-imidazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
The InChIKey is YONXKMKVPCFCPH-KZNAEPCWSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-3-16-9-17(22(29)24-10-18-5-4-8-30-18)12-28(11-16)13-20-15(2)26-21(27-20)19-6-7-23-14-25-19/h6-7,14,16-18H,3-5,8-13H2,1-2H3,(H,24,29)(H,26,27)/t16-,17-,18-/m1/s1.
What are the key properties of (3R,5R)-5-ethyl-1-[(5-methyl-2-pyrimidin-4-yl-1H-imidazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
(3R,5R)-5-ethyl-1-[(5-methyl-2-pyrimidin-4-yl-1H-imidazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-ethyl-1-[(5-methyl-2-pyrimidin-4-yl-1H-imidazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 54586504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).