2-ethoxy-N-[9-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

C24H30N6O3 — CID 655889

IUPAC2-ethoxy-N-[9-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCCOc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1nnnn1Cc1ccco1
InChIInChI=1S/C24H30N6O3/c1-2-32-22-11-4-3-10-21(22)24(31)25-17-13-18-7-5-8-19(14-17)29(18)16-23-26-27-28-30(23)15-20-9-6-12-33-20/h3-4,6,9-12,17-19H,2,5,7-8,13-16H2,1H3,(H,25,31)
InChIKeyKKFHJBOTDFSJII-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.03
Rot. Bonds8

About 2-ethoxy-N-[9-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

2-ethoxy-N-[9-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (PubChem CID 655889) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-ethoxy-N-[9-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[9-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
PubChem CID655889
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name2-ethoxy-N-[9-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCCOc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1nnnn1Cc1ccco1
InChIInChI=1S/C24H30N6O3/c1-2-32-22-11-4-3-10-21(22)24(31)25-17-13-18-7-5-8-19(14-17)29(18)16-23-26-27-28-30(23)15-20-9-6-12-33-20/h3-4,6,9-12,17-19H,2,5,7-8,13-16H2,1H3,(H,25,31)
InChIKeyKKFHJBOTDFSJII-UHFFFAOYSA-N
XLogP3.03
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[9-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[9-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (CID 655889) is 2-ethoxy-N-[9-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[9-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[9-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is CCOc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1nnnn1Cc1ccco1.
What is the InChIKey of 2-ethoxy-N-[9-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The InChIKey is KKFHJBOTDFSJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-2-32-22-11-4-3-10-21(22)24(31)25-17-13-18-7-5-8-19(14-17)29(18)16-23-26-27-28-30(23)15-20-9-6-12-33-20/h3-4,6,9-12,17-19H,2,5,7-8,13-16H2,1H3,(H,25,31).
What are the key properties of 2-ethoxy-N-[9-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
2-ethoxy-N-[9-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide has a molecular weight of 450.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[9-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is sourced from PubChem (CID 655889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).