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

C27H35N7O2 — CID 647224

IUPAC1-(2-ethoxyphenyl)-3-[9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCCOc1ccccc1NC(=O)NC1CC2CCCC(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)
InChIKeyGSEFUQVALFLSLD-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.02
Rot. Bonds9

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

1-(2-ethoxyphenyl)-3-[9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 647224) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID647224
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Name1-(2-ethoxyphenyl)-3-[9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCCOc1ccccc1NC(=O)NC1CC2CCCC(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)
InChIKeyGSEFUQVALFLSLD-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[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-[9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 647224) is 1-(2-ethoxyphenyl)-3-[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-[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-[9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea is CCOc1ccccc1NC(=O)NC1CC2CCCC(C1)N2Cc1nnnn1CCc1ccccc1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is GSEFUQVALFLSLD-UHFFFAOYSA-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).
What are the key properties of 1-(2-ethoxyphenyl)-3-[9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-(2-ethoxyphenyl)-3-[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-[9-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 647224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).