1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea

C16H20N4O — CID 97311576

IUPAC1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)N[C@H]2CCN3CCC[C@@H]3C2)cc1
InChIInChI=1S/C16H20N4O/c17-11-12-3-5-13(6-4-12)18-16(21)19-14-7-9-20-8-1-2-15(20)10-14/h3-6,14-15H,1-2,7-10H2,(H2,18,19,21)/t14-,15+/m0/s1
InChIKeyYIRHHZSJHNXRFU-LSDHHAIUSA-N
MW284.36 g/mol
LogP2.31
Rot. Bonds2

About 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea

1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea (PubChem CID 97311576) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea
PubChem CID97311576
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)N[C@H]2CCN3CCC[C@@H]3C2)cc1
InChIInChI=1S/C16H20N4O/c17-11-12-3-5-13(6-4-12)18-16(21)19-14-7-9-20-8-1-2-15(20)10-14/h3-6,14-15H,1-2,7-10H2,(H2,18,19,21)/t14-,15+/m0/s1
InChIKeyYIRHHZSJHNXRFU-LSDHHAIUSA-N
XLogP2.31
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea with MolForge

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Related Compounds

1-(4-cyanophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1466932
1-(4-cyanophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1466933
1-(4-cyanophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 113436695
1-(4-cyanophenyl)-3-piperidin-4-ylurea
CID 43345800
1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460936
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(4-cyanophenyl)acetamide
CID 79927603
1-(1-cyclopropylpiperidin-4-yl)-3-(4-methylphenyl)urea
CID 17457458
2-[(2-aminophenyl)carbamoyl]-4-[(4-cyanophenyl)carbamoylamino]piperidine-1-carboxylic acid
CID 123809526
1-(4-cyanophenyl)-3-[(3R,4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]urea
CID 95975783
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,6-dihydroxybenzamide
CID 103890321
1-(4-cyanophenyl)-3-(oxolan-2-yl)urea
CID 110706796
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea
CID 167907703

Frequently Asked Questions

What is the IUPAC name of 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea?
The IUPAC name of 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea (CID 97311576) is 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea is N#Cc1ccc(NC(=O)N[C@H]2CCN3CCC[C@@H]3C2)cc1.
What is the InChIKey of 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea?
The InChIKey is YIRHHZSJHNXRFU-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H20N4O/c17-11-12-3-5-13(6-4-12)18-16(21)19-14-7-9-20-8-1-2-15(20)10-14/h3-6,14-15H,1-2,7-10H2,(H2,18,19,21)/t14-,15+/m0/s1.
What are the key properties of 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea?
1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea has a molecular weight of 284.36 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea is sourced from PubChem (CID 97311576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).