1-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea

C18H28N4O2 — CID 97100648

IUPAC1-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea
SMILESCCO[C@@H]1C[C@@H](NC(=O)N[C@@H]2CCc3[nH]ncc3C2)C12CCCC2
InChIInChI=1S/C18H28N4O2/c1-2-24-16-10-15(18(16)7-3-4-8-18)21-17(23)20-13-5-6-14-12(9-13)11-19-22-14/h11,13,15-16H,2-10H2,1H3,(H,19,22)(H2,20,21,23)/t13-,15-,16-/m1/s1
InChIKeyUMXWFIBJGBOMMS-FVQBIDKESA-N
MW332.45 g/mol
LogP2.30
Rot. Bonds4

About 1-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea

1-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea (PubChem CID 97100648) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea.

Molecular Properties

Compound Name1-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea
PubChem CID97100648
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea
SMILESCCO[C@@H]1C[C@@H](NC(=O)N[C@@H]2CCc3[nH]ncc3C2)C12CCCC2
InChIInChI=1S/C18H28N4O2/c1-2-24-16-10-15(18(16)7-3-4-8-18)21-17(23)20-13-5-6-14-12(9-13)11-19-22-14/h11,13,15-16H,2-10H2,1H3,(H,19,22)(H2,20,21,23)/t13-,15-,16-/m1/s1
InChIKeyUMXWFIBJGBOMMS-FVQBIDKESA-N
XLogP2.30
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea?
The IUPAC name of 1-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea (CID 97100648) is 1-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea.
What is the SMILES notation for 1-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea?
The canonical SMILES for 1-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea is CCO[C@@H]1C[C@@H](NC(=O)N[C@@H]2CCc3[nH]ncc3C2)C12CCCC2.
What is the InChIKey of 1-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea?
The InChIKey is UMXWFIBJGBOMMS-FVQBIDKESA-N. The full InChI is InChI=1S/C18H28N4O2/c1-2-24-16-10-15(18(16)7-3-4-8-18)21-17(23)20-13-5-6-14-12(9-13)11-19-22-14/h11,13,15-16H,2-10H2,1H3,(H,19,22)(H2,20,21,23)/t13-,15-,16-/m1/s1.
What are the key properties of 1-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea?
1-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea has a molecular weight of 332.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea is sourced from PubChem (CID 97100648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).