1-(1-adamantyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea

C24H35N3O2 — CID 647745

IUPAC1-(1-adamantyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESO=C(NC1CC2CCCC(C1)N2Cc1ccco1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H35N3O2/c28-23(26-24-12-16-7-17(13-24)9-18(8-16)14-24)25-19-10-20-3-1-4-21(11-19)27(20)15-22-5-2-6-29-22/h2,5-6,16-21H,1,3-4,7-15H2,(H2,25,26,28)
InChIKeyMKOKTVVOTAYKHE-UHFFFAOYSA-N
MW397.56 g/mol
LogP4.43
Rot. Bonds4

About 1-(1-adamantyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea

1-(1-adamantyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 647745) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID647745
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name1-(1-adamantyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESO=C(NC1CC2CCCC(C1)N2Cc1ccco1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H35N3O2/c28-23(26-24-12-16-7-17(13-24)9-18(8-16)14-24)25-19-10-20-3-1-4-21(11-19)27(20)15-22-5-2-6-29-22/h2,5-6,16-21H,1,3-4,7-15H2,(H2,25,26,28)
InChIKeyMKOKTVVOTAYKHE-UHFFFAOYSA-N
XLogP4.43
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 647745) is 1-(1-adamantyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea is O=C(NC1CC2CCCC(C1)N2Cc1ccco1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is MKOKTVVOTAYKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2/c28-23(26-24-12-16-7-17(13-24)9-18(8-16)14-24)25-19-10-20-3-1-4-21(11-19)27(20)15-22-5-2-6-29-22/h2,5-6,16-21H,1,3-4,7-15H2,(H2,25,26,28).
What are the key properties of 1-(1-adamantyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-(1-adamantyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 397.56 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 647745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).