1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea

C17H27N5O2 — CID 96566462

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea
SMILESCCO[C@@H]1C[C@@H](NC(=O)NCc2nnc3n2CCC3)C12CCCC2
InChIInChI=1S/C17H27N5O2/c1-2-24-13-10-12(17(13)7-3-4-8-17)19-16(23)18-11-15-21-20-14-6-5-9-22(14)15/h12-13H,2-11H2,1H3,(H2,18,19,23)/t12-,13-/m1/s1
InChIKeyGRCWGCRYDJGUFZ-CHWSQXEVSA-N
MW333.44 g/mol
LogP1.76
Rot. Bonds5

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea (PubChem CID 96566462) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea
PubChem CID96566462
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea
SMILESCCO[C@@H]1C[C@@H](NC(=O)NCc2nnc3n2CCC3)C12CCCC2
InChIInChI=1S/C17H27N5O2/c1-2-24-13-10-12(17(13)7-3-4-8-17)19-16(23)18-11-15-21-20-14-6-5-9-22(14)15/h12-13H,2-11H2,1H3,(H2,18,19,23)/t12-,13-/m1/s1
InChIKeyGRCWGCRYDJGUFZ-CHWSQXEVSA-N
XLogP1.76
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea with MolForge

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Related Compounds

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea
CID 71994402
1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 95908428
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea
CID 97308200
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109390685
3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoylamino]propanoic acid
CID 122005372
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
CID 98775912
N-(3-ethoxyspiro[3.5]nonan-1-yl)acetamide
CID 86769478
5-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685796
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 71925656
1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 95934147
1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-(4-imidazol-1-ylbutyl)urea
CID 97100650
(2S)-2-[[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]carbamoylamino]-N,N-dimethylpropanamide
CID 124608539

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea (CID 96566462) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea is CCO[C@@H]1C[C@@H](NC(=O)NCc2nnc3n2CCC3)C12CCCC2.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea?
The InChIKey is GRCWGCRYDJGUFZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-2-24-13-10-12(17(13)7-3-4-8-17)19-16(23)18-11-15-21-20-14-6-5-9-22(14)15/h12-13H,2-11H2,1H3,(H2,18,19,23)/t12-,13-/m1/s1.
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea has a molecular weight of 333.44 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea is sourced from PubChem (CID 96566462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).