1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea

C17H26N4O2 — CID 94030850

IUPAC1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
SMILESCCOc1ncccc1CNC(=O)N[C@H]1CCN2CCCC[C@H]12
InChIInChI=1S/C17H26N4O2/c1-2-23-16-13(6-5-9-18-16)12-19-17(22)20-14-8-11-21-10-4-3-7-15(14)21/h5-6,9,14-15H,2-4,7-8,10-12H2,1H3,(H2,19,20,22)/t14-,15+/m0/s1
InChIKeyPWSUSBJBSHJKAR-LSDHHAIUSA-N
MW318.42 g/mol
LogP1.91
Rot. Bonds5

About 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea

1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea (PubChem CID 94030850) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
PubChem CID94030850
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
SMILESCCOc1ncccc1CNC(=O)N[C@H]1CCN2CCCC[C@H]12
InChIInChI=1S/C17H26N4O2/c1-2-23-16-13(6-5-9-18-16)12-19-17(22)20-14-8-11-21-10-4-3-7-15(14)21/h5-6,9,14-15H,2-4,7-8,10-12H2,1H3,(H2,19,20,22)/t14-,15+/m0/s1
InChIKeyPWSUSBJBSHJKAR-LSDHHAIUSA-N
XLogP1.91
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea with MolForge

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Related Compounds

N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-methoxypyridine-3-carboxamide
CID 100839406
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 100836491
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea
CID 100836010
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
CID 95131254
N-[(2-ethoxy-3-pyridinyl)methyl]-3-[(2R)-1-methylpiperidin-2-yl]propanamide
CID 97206201
1-cyclopentyl-N-[(2-ethoxy-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 72936301
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 100836225
1-[(2-ethoxy-3-pyridinyl)methyl]-3-pentan-3-ylurea
CID 47160556
ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110992996
cis-(1R,2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 38537729
2-(2,3-dihydroindole-1-carbonyl)-N-[(2-ethoxy-3-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 55577425
N-[(2-ethoxy-3-pyridinyl)methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111520352

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea (CID 94030850) is 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea is CCOc1ncccc1CNC(=O)N[C@H]1CCN2CCCC[C@H]12.
What is the InChIKey of 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea?
The InChIKey is PWSUSBJBSHJKAR-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-2-23-16-13(6-5-9-18-16)12-19-17(22)20-14-8-11-21-10-4-3-7-15(14)21/h5-6,9,14-15H,2-4,7-8,10-12H2,1H3,(H2,19,20,22)/t14-,15+/m0/s1.
What are the key properties of 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea?
1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea has a molecular weight of 318.42 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea is sourced from PubChem (CID 94030850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).