(5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one

C18H28N4O3 — CID 124840117

IUPAC(5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCCO[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N(C)[C@H]2c2cnn(C)c2)C1
InChIInChI=1S/C18H28N4O3/c1-4-25-14-6-5-9-22(12-14)18(24)15-7-8-16(23)21(3)17(15)13-10-19-20(2)11-13/h10-11,14-15,17H,4-9,12H2,1-3H3/t14-,15-,17+/m1/s1
InChIKeyIORQKNZPPVDIFO-INMHGKMJSA-N
MW348.45 g/mol
LogP1.36
Rot. Bonds4

About (5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one

(5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 124840117) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID124840117
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCCO[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N(C)[C@H]2c2cnn(C)c2)C1
InChIInChI=1S/C18H28N4O3/c1-4-25-14-6-5-9-22(12-14)18(24)15-7-8-16(23)21(3)17(15)13-10-19-20(2)11-13/h10-11,14-15,17H,4-9,12H2,1-3H3/t14-,15-,17+/m1/s1
InChIKeyIORQKNZPPVDIFO-INMHGKMJSA-N
XLogP1.36
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of (5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one (CID 124840117) is (5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for (5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for (5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one is CCO[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N(C)[C@H]2c2cnn(C)c2)C1.
What is the InChIKey of (5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is IORQKNZPPVDIFO-INMHGKMJSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-4-25-14-6-5-9-22(12-14)18(24)15-7-8-16(23)21(3)17(15)13-10-19-20(2)11-13/h10-11,14-15,17H,4-9,12H2,1-3H3/t14-,15-,17+/m1/s1.
What are the key properties of (5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one?
(5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 348.45 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 124840117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).