1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea

C21H27N3O2 — CID 95784354

IUPAC1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea
SMILESCCO[C@@H]1C[C@@H](NC(=O)Nc2cccc3cnccc23)C12CCCCC2
InChIInChI=1S/C21H27N3O2/c1-2-26-19-13-18(21(19)10-4-3-5-11-21)24-20(25)23-17-8-6-7-15-14-22-12-9-16(15)17/h6-9,12,14,18-19H,2-5,10-11,13H2,1H3,(H2,23,24,25)/t18-,19-/m1/s1
InChIKeyZFVDFYCYCNJRGU-RTBURBONSA-N
MW353.47 g/mol
LogP4.48
Rot. Bonds4

About 1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea

1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea (PubChem CID 95784354) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea
PubChem CID95784354
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea
SMILESCCO[C@@H]1C[C@@H](NC(=O)Nc2cccc3cnccc23)C12CCCCC2
InChIInChI=1S/C21H27N3O2/c1-2-26-19-13-18(21(19)10-4-3-5-11-21)24-20(25)23-17-8-6-7-15-14-22-12-9-16(15)17/h6-9,12,14,18-19H,2-5,10-11,13H2,1H3,(H2,23,24,25)/t18-,19-/m1/s1
InChIKeyZFVDFYCYCNJRGU-RTBURBONSA-N
XLogP4.48
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea
CID 96520588
N-(3-ethoxyspiro[3.5]nonan-1-yl)pyridin-3-amine
CID 65170359
N-(3-ethoxyspiro[3.5]nonan-1-yl)acetamide
CID 86769478
3-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)benzamide
CID 119794751
N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 71980181
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205
2-ethoxy-N-isoquinolin-5-ylacetamide
CID 60719162
N-[(1R,3R)-3-ethylcyclohexyl]-N'-isoquinolin-5-yloxamide
CID 95775673
1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 95934147
(1-ethoxycyclohexyl)-isoquinolin-5-ylmethanone
CID 116748456
3-ethoxy-N-[(3-methyl-4-pyridinyl)methyl]spiro[3.4]octan-1-amine
CID 114699252
3-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)propanamide;hydrochloride
CID 119329855

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea (CID 95784354) is 1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea is CCO[C@@H]1C[C@@H](NC(=O)Nc2cccc3cnccc23)C12CCCCC2.
What is the InChIKey of 1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea?
The InChIKey is ZFVDFYCYCNJRGU-RTBURBONSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-26-19-13-18(21(19)10-4-3-5-11-21)24-20(25)23-17-8-6-7-15-14-22-12-9-16(15)17/h6-9,12,14,18-19H,2-5,10-11,13H2,1H3,(H2,23,24,25)/t18-,19-/m1/s1.
What are the key properties of 1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea?
1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea has a molecular weight of 353.47 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 95784354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).