N-(1-adamantyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide

C20H29N5O — CID 121178334

IUPACN-(1-adamantyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C20H29N5O/c26-19(23-20-10-13-5-14(11-20)7-15(6-13)12-20)24-16-1-2-17(24)9-18(8-16)25-21-3-4-22-25/h3-4,13-18H,1-2,5-12H2,(H,23,26)
InChIKeyAOCMRIIWADMYAM-UHFFFAOYSA-N
MW355.49 g/mol
LogP3.12
Rot. Bonds2

About N-(1-adamantyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide

N-(1-adamantyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 121178334) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is N-(1-adamantyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID121178334
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC NameN-(1-adamantyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C20H29N5O/c26-19(23-20-10-13-5-14(11-20)7-15(6-13)12-20)24-16-1-2-17(24)9-18(8-16)25-21-3-4-22-25/h3-4,13-18H,1-2,5-12H2,(H,23,26)
InChIKeyAOCMRIIWADMYAM-UHFFFAOYSA-N
XLogP3.12
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of N-(1-adamantyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 121178334) is N-(1-adamantyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)N1C2CCC1CC(n1nccn1)C2.
What is the InChIKey of N-(1-adamantyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is AOCMRIIWADMYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c26-19(23-20-10-13-5-14(11-20)7-15(6-13)12-20)24-16-1-2-17(24)9-18(8-16)25-21-3-4-22-25/h3-4,13-18H,1-2,5-12H2,(H,23,26).
What are the key properties of N-(1-adamantyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
N-(1-adamantyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 355.49 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 121178334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).