(2R,4R)-2-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyloxane-4-carboxamide

C21H36N4O2 — CID 129328539

IUPAC(2R,4R)-2-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyloxane-4-carboxamide
SMILESCC[C@@H]1C[C@H](C(=O)N(C)C[C@@H]2CCCN(CC)[C@H]2c2cnn(C)c2)CCO1
InChIInChI=1S/C21H36N4O2/c1-5-19-12-16(9-11-27-19)21(26)23(3)14-17-8-7-10-25(6-2)20(17)18-13-22-24(4)15-18/h13,15-17,19-20H,5-12,14H2,1-4H3/t16-,17+,19-,20-/m1/s1
InChIKeyBPBDHUYLOZFACW-PIKOESSRSA-N
MW376.55 g/mol
LogP2.86
Rot. Bonds6

About (2R,4R)-2-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyloxane-4-carboxamide

(2R,4R)-2-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyloxane-4-carboxamide (PubChem CID 129328539) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is (2R,4R)-2-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyloxane-4-carboxamide.

Molecular Properties

Compound Name(2R,4R)-2-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyloxane-4-carboxamide
PubChem CID129328539
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name(2R,4R)-2-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyloxane-4-carboxamide
SMILESCC[C@@H]1C[C@H](C(=O)N(C)C[C@@H]2CCCN(CC)[C@H]2c2cnn(C)c2)CCO1
InChIInChI=1S/C21H36N4O2/c1-5-19-12-16(9-11-27-19)21(26)23(3)14-17-8-7-10-25(6-2)20(17)18-13-22-24(4)15-18/h13,15-17,19-20H,5-12,14H2,1-4H3/t16-,17+,19-,20-/m1/s1
InChIKeyBPBDHUYLOZFACW-PIKOESSRSA-N
XLogP2.86
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyloxane-4-carboxamide?
The IUPAC name of (2R,4R)-2-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyloxane-4-carboxamide (CID 129328539) is (2R,4R)-2-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyloxane-4-carboxamide.
What is the SMILES notation for (2R,4R)-2-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyloxane-4-carboxamide?
The canonical SMILES for (2R,4R)-2-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyloxane-4-carboxamide is CC[C@@H]1C[C@H](C(=O)N(C)C[C@@H]2CCCN(CC)[C@H]2c2cnn(C)c2)CCO1.
What is the InChIKey of (2R,4R)-2-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyloxane-4-carboxamide?
The InChIKey is BPBDHUYLOZFACW-PIKOESSRSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-5-19-12-16(9-11-27-19)21(26)23(3)14-17-8-7-10-25(6-2)20(17)18-13-22-24(4)15-18/h13,15-17,19-20H,5-12,14H2,1-4H3/t16-,17+,19-,20-/m1/s1.
What are the key properties of (2R,4R)-2-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyloxane-4-carboxamide?
(2R,4R)-2-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyloxane-4-carboxamide has a molecular weight of 376.55 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyloxane-4-carboxamide is sourced from PubChem (CID 129328539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).