1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea

C27H35N7O2 — CID 25303998

IUPAC1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCCOc1ccccc1NC(=O)NC1C[C@H]2CCC[C@@H](C1)N2Cc1nnnn1CCc1ccccc1
InChIInChI=1S/C27H35N7O2/c1-2-36-25-14-7-6-13-24(25)29-27(35)28-21-17-22-11-8-12-23(18-21)33(22)19-26-30-31-32-34(26)16-15-20-9-4-3-5-10-20/h3-7,9-10,13-14,21-23H,2,8,11-12,15-19H2,1H3,(H2,28,29,35)/t21?,22-,23+
InChIKeyGSEFUQVALFLSLD-NOTZXAQLSA-N
MW489.62 g/mol
LogP4.02
Rot. Bonds9

About 1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea

1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 25303998) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID25303998
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Name1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCCOc1ccccc1NC(=O)NC1C[C@H]2CCC[C@@H](C1)N2Cc1nnnn1CCc1ccccc1
InChIInChI=1S/C27H35N7O2/c1-2-36-25-14-7-6-13-24(25)29-27(35)28-21-17-22-11-8-12-23(18-21)33(22)19-26-30-31-32-34(26)16-15-20-9-4-3-5-10-20/h3-7,9-10,13-14,21-23H,2,8,11-12,15-19H2,1H3,(H2,28,29,35)/t21?,22-,23+
InChIKeyGSEFUQVALFLSLD-NOTZXAQLSA-N
XLogP4.02
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
N-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide
CID 98111238
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 98109952
1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461532
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-propoxyphenyl)urea
CID 14763328
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)urea
CID 98109906
1-(2-ethoxyphenyl)-3-(1-propylpiperidin-4-yl)urea
CID 6468357
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)urea
CID 43813857
1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 98110338
ethyl 4-[[(1R,5R)-8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamoylamino]benzoate
CID 98111330
5-[2-(2,4-diethoxy-5-ethylphenyl)ethyl]-1-(2-phenylethyl)tetrazole
CID 15128884
1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 1461381

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 25303998) is 1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea is CCOc1ccccc1NC(=O)NC1C[C@H]2CCC[C@@H](C1)N2Cc1nnnn1CCc1ccccc1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is GSEFUQVALFLSLD-NOTZXAQLSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-2-36-25-14-7-6-13-24(25)29-27(35)28-21-17-22-11-8-12-23(18-21)33(22)19-26-30-31-32-34(26)16-15-20-9-4-3-5-10-20/h3-7,9-10,13-14,21-23H,2,8,11-12,15-19H2,1H3,(H2,28,29,35)/t21?,22-,23+.
What are the key properties of 1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 489.62 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[(1R,5S)-9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 25303998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).