3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

C17H29N5O2 — CID 96536559

IUPAC3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCO[C@H]1C[C@@H](NC(=O)N(C)Cc2ncnn2C)C12CCCCC2
InChIInChI=1S/C17H29N5O2/c1-4-24-14-10-13(17(14)8-6-5-7-9-17)20-16(23)21(2)11-15-18-12-19-22(15)3/h12-14H,4-11H2,1-3H3,(H,20,23)/t13-,14+/m1/s1
InChIKeyHQQAZFQJTKFBOL-KGLIPLIRSA-N
MW335.45 g/mol
LogP2.08
Rot. Bonds5

About 3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 96536559) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID96536559
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCO[C@H]1C[C@@H](NC(=O)N(C)Cc2ncnn2C)C12CCCCC2
InChIInChI=1S/C17H29N5O2/c1-4-24-14-10-13(17(14)8-6-5-7-9-17)20-16(23)21(2)11-15-18-12-19-22(15)3/h12-14H,4-11H2,1-3H3,(H,20,23)/t13-,14+/m1/s1
InChIKeyHQQAZFQJTKFBOL-KGLIPLIRSA-N
XLogP2.08
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid
CID 122004397
N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 71980181
5-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685796
N-(3-ethoxyspiro[3.5]nonan-1-yl)acetamide
CID 86769478
3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea
CID 75503919
(2R)-N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 95972185
(2R)-N-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 129378090
(3R,4S)-N-(3-ethoxyspiro[3.5]nonan-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935274
1-benzyl-3-[(1R,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea
CID 125137737
1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea
CID 125137735
(2S)-2-amino-N-(3-ethoxyspiro[3.5]nonan-1-yl)propanamide
CID 119335880
(2S)-N-[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-propan-2-ylsulfonylpropanamide
CID 100577324

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 96536559) is 3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is CCO[C@H]1C[C@@H](NC(=O)N(C)Cc2ncnn2C)C12CCCCC2.
What is the InChIKey of 3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is HQQAZFQJTKFBOL-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-4-24-14-10-13(17(14)8-6-5-7-9-17)20-16(23)21(2)11-15-18-12-19-22(15)3/h12-14H,4-11H2,1-3H3,(H,20,23)/t13-,14+/m1/s1.
What are the key properties of 3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 335.45 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 96536559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).