1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C17H32N4O — CID 25389237

IUPAC1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCC1
InChIInChI=1S/C17H32N4O/c1-13(2)19-17(22)18-10-16-9-14-5-8-21(16)12-15(14)11-20-6-3-4-7-20/h13-16H,3-12H2,1-2H3,(H2,18,19,22)/t14-,15-,16+/m0/s1
InChIKeyBCDNIZSGALHIFG-HRCADAONSA-N
MW308.47 g/mol
LogP1.50
Rot. Bonds5

About 1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 25389237) has the molecular formula C17H32N4O and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID25389237
Molecular FormulaC17H32N4O
Molecular Weight308.47 g/mol
Exact Mass308.26
IUPAC Name1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCC1
InChIInChI=1S/C17H32N4O/c1-13(2)19-17(22)18-10-16-9-14-5-8-21(16)12-15(14)11-20-6-3-4-7-20/h13-16H,3-12H2,1-2H3,(H2,18,19,22)/t14-,15-,16+/m0/s1
InChIKeyBCDNIZSGALHIFG-HRCADAONSA-N
XLogP1.50
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 25389237) is 1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is CC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCC1.
What is the InChIKey of 1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is BCDNIZSGALHIFG-HRCADAONSA-N. The full InChI is InChI=1S/C17H32N4O/c1-13(2)19-17(22)18-10-16-9-14-5-8-21(16)12-15(14)11-20-6-3-4-7-20/h13-16H,3-12H2,1-2H3,(H2,18,19,22)/t14-,15-,16+/m0/s1.
What are the key properties of 1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 308.47 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 25389237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).