1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-3-(1-methylpyrazol-3-yl)urea

C17H28N4O2 — CID 99813953

IUPAC1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-3-(1-methylpyrazol-3-yl)urea
SMILESCCO[C@H]1C[C@H](N(C)C(=O)Nc2ccn(C)n2)C12CCCCC2
InChIInChI=1S/C17H28N4O2/c1-4-23-14-12-13(17(14)9-6-5-7-10-17)21(3)16(22)18-15-8-11-20(2)19-15/h8,11,13-14H,4-7,9-10,12H2,1-3H3,(H,18,19,22)/t13-,14-/m0/s1
InChIKeyFUSQBCIWUCKOPZ-KBPBESRZSA-N
MW320.44 g/mol
LogP3.01
Rot. Bonds4

About 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-3-(1-methylpyrazol-3-yl)urea

1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-3-(1-methylpyrazol-3-yl)urea (PubChem CID 99813953) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-3-(1-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-3-(1-methylpyrazol-3-yl)urea
PubChem CID99813953
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-3-(1-methylpyrazol-3-yl)urea
SMILESCCO[C@H]1C[C@H](N(C)C(=O)Nc2ccn(C)n2)C12CCCCC2
InChIInChI=1S/C17H28N4O2/c1-4-23-14-12-13(17(14)9-6-5-7-10-17)21(3)16(22)18-15-8-11-20(2)19-15/h8,11,13-14H,4-7,9-10,12H2,1-3H3,(H,18,19,22)/t13-,14-/m0/s1
InChIKeyFUSQBCIWUCKOPZ-KBPBESRZSA-N
XLogP3.01
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-3-(1-methylpyrazol-3-yl)urea?
The IUPAC name of 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-3-(1-methylpyrazol-3-yl)urea (CID 99813953) is 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-3-(1-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-3-(1-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-3-(1-methylpyrazol-3-yl)urea is CCO[C@H]1C[C@H](N(C)C(=O)Nc2ccn(C)n2)C12CCCCC2.
What is the InChIKey of 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-3-(1-methylpyrazol-3-yl)urea?
The InChIKey is FUSQBCIWUCKOPZ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-4-23-14-12-13(17(14)9-6-5-7-10-17)21(3)16(22)18-15-8-11-20(2)19-15/h8,11,13-14H,4-7,9-10,12H2,1-3H3,(H,18,19,22)/t13-,14-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-3-(1-methylpyrazol-3-yl)urea?
1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-3-(1-methylpyrazol-3-yl)urea has a molecular weight of 320.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-3-(1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 99813953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).