1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclohexylurea

C24H33N7O3 — CID 3220716

IUPAC1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H33N7O3/c32-24(25-17-4-2-1-3-5-17)26-18-11-19-7-8-20(12-18)30(19)14-23-27-28-29-31(23)13-16-6-9-21-22(10-16)34-15-33-21/h6,9-10,17-20H,1-5,7-8,11-15H2,(H2,25,26,32)
InChIKeyIBWIAURIUIWEEK-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.58
Rot. Bonds6

About 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclohexylurea

1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclohexylurea (PubChem CID 3220716) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclohexylurea
PubChem CID3220716
Molecular FormulaC24H33N7O3
Molecular Weight467.57 g/mol
Exact Mass467.26
IUPAC Name1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H33N7O3/c32-24(25-17-4-2-1-3-5-17)26-18-11-19-7-8-20(12-18)30(19)14-23-27-28-29-31(23)13-16-6-9-21-22(10-16)34-15-33-21/h6,9-10,17-20H,1-5,7-8,11-15H2,(H2,25,26,32)
InChIKeyIBWIAURIUIWEEK-UHFFFAOYSA-N
XLogP2.58
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclohexylurea with MolForge

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Related Compounds

1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
CID 649639
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]piperidine-4-carboxamide
CID 3210158
1-[8-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-ylmethyl)-8-aza-bicyclo[3.2.1]oct-3-yl]-3-phenyl-urea
CID 3220717
1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-3-(3-methoxy-phenyl)-urea
CID 3221044
1-Benzo[1,3]dioxol-5-ylmethyl-4-{3-methyl-1-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-butyl}-piperazine
CID 6603049
1-[[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 16192848
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide
CID 3210180
1-[[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-fluorophenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 16192878
1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-3-(4-fluoro-phenyl)-urea
CID 644508
1-Benzo[1,3]dioxol-5-ylmethyl-4-{[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-p-tolyl-methyl}-piperazine
CID 646733
2-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-ylmethyl)-1,2,3,4-tetrahydro-isoquinoline
CID 648174
1-Benzo[1,3]dioxol-5-ylmethyl-4-(1-benzyl-1H-tetrazol-5-ylmethyl)-piperazine
CID 649955

Frequently Asked Questions

What is the IUPAC name of 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclohexylurea?
The IUPAC name of 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclohexylurea (CID 3220716) is 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclohexylurea is O=C(NC1CCCCC1)NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclohexylurea?
The InChIKey is IBWIAURIUIWEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O3/c32-24(25-17-4-2-1-3-5-17)26-18-11-19-7-8-20(12-18)30(19)14-23-27-28-29-31(23)13-16-6-9-21-22(10-16)34-15-33-21/h6,9-10,17-20H,1-5,7-8,11-15H2,(H2,25,26,32).
What are the key properties of 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclohexylurea?
1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclohexylurea has a molecular weight of 467.57 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-cyclohexylurea is sourced from PubChem (CID 3220716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).