1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea

C18H30N6O2 — CID 129329250

IUPAC1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
SMILESCN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)C(=O)N[C@@H]1CCN(C)C1=O
InChIInChI=1S/C18H30N6O2/c1-21-8-5-6-13(16(21)14-10-19-24(4)12-14)11-23(3)18(26)20-15-7-9-22(2)17(15)25/h10,12-13,15-16H,5-9,11H2,1-4H3,(H,20,26)/t13-,15+,16+/m0/s1
InChIKeyDURMHZZZVJJYPM-NUEKZKHPSA-N
MW362.48 g/mol
LogP0.68
Rot. Bonds4

About 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea

1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea (PubChem CID 129329250) has the molecular formula C18H30N6O2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
PubChem CID129329250
Molecular FormulaC18H30N6O2
Molecular Weight362.48 g/mol
Exact Mass362.24
IUPAC Name1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
SMILESCN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)C(=O)N[C@@H]1CCN(C)C1=O
InChIInChI=1S/C18H30N6O2/c1-21-8-5-6-13(16(21)14-10-19-24(4)12-14)11-23(3)18(26)20-15-7-9-22(2)17(15)25/h10,12-13,15-16H,5-9,11H2,1-4H3,(H,20,26)/t13-,15+,16+/m0/s1
InChIKeyDURMHZZZVJJYPM-NUEKZKHPSA-N
XLogP0.68
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea (CID 129329250) is 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea is CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)C(=O)N[C@@H]1CCN(C)C1=O.
What is the InChIKey of 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea?
The InChIKey is DURMHZZZVJJYPM-NUEKZKHPSA-N. The full InChI is InChI=1S/C18H30N6O2/c1-21-8-5-6-13(16(21)14-10-19-24(4)12-14)11-23(3)18(26)20-15-7-9-22(2)17(15)25/h10,12-13,15-16H,5-9,11H2,1-4H3,(H,20,26)/t13-,15+,16+/m0/s1.
What are the key properties of 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea?
1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea has a molecular weight of 362.48 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 129329250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).