1-(1-adamantyl)-3-[8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]urea

C25H35N7O2 — CID 646028

IUPAC1-(1-adamantyl)-3-[8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESO=C(NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccco1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H35N7O2/c33-24(27-25-11-16-6-17(12-25)8-18(7-16)13-25)26-19-9-20-3-4-21(10-19)31(20)15-23-28-29-30-32(23)14-22-2-1-5-34-22/h1-2,5,16-21H,3-4,6-15H2,(H2,26,27,33)
InChIKeyBDXFAAMOJLRGLA-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.08
Rot. Bonds6

About 1-(1-adamantyl)-3-[8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]urea

1-(1-adamantyl)-3-[8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]urea (PubChem CID 646028) has the molecular formula C25H35N7O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
PubChem CID646028
Molecular FormulaC25H35N7O2
Molecular Weight465.60 g/mol
Exact Mass465.29
IUPAC Name1-(1-adamantyl)-3-[8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESO=C(NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccco1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H35N7O2/c33-24(27-25-11-16-6-17(12-25)8-18(7-16)13-25)26-19-9-20-3-4-21(10-19)31(20)15-23-28-29-30-32(23)14-22-2-1-5-34-22/h1-2,5,16-21H,3-4,6-15H2,(H2,26,27,33)
InChIKeyBDXFAAMOJLRGLA-UHFFFAOYSA-N
XLogP3.08
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]urea (CID 646028) is 1-(1-adamantyl)-3-[8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]urea is O=C(NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccco1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]urea?
The InChIKey is BDXFAAMOJLRGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2/c33-24(27-25-11-16-6-17(12-25)8-18(7-16)13-25)26-19-9-20-3-4-21(10-19)31(20)15-23-28-29-30-32(23)14-22-2-1-5-34-22/h1-2,5,16-21H,3-4,6-15H2,(H2,26,27,33).
What are the key properties of 1-(1-adamantyl)-3-[8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]urea?
1-(1-adamantyl)-3-[8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]urea has a molecular weight of 465.60 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[8-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]urea is sourced from PubChem (CID 646028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).