[8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid

C25H32N4O3 — CID 67404720

IUPAC[8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CC2CCC(C1)N2c1ccc(C(=O)NCc2ccccc2)cn1
InChIInChI=1S/C25H32N4O3/c1-25(2,3)29(24(31)32)21-13-19-10-11-20(14-21)28(19)22-12-9-18(16-26-22)23(30)27-15-17-7-5-4-6-8-17/h4-9,12,16,19-21H,10-11,13-15H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyMQLNHRLKYAOEBL-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.29
Rot. Bonds5

About [8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid

[8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid (PubChem CID 67404720) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is [8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid
PubChem CID67404720
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name[8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CC2CCC(C1)N2c1ccc(C(=O)NCc2ccccc2)cn1
InChIInChI=1S/C25H32N4O3/c1-25(2,3)29(24(31)32)21-13-19-10-11-20(14-21)28(19)22-12-9-18(16-26-22)23(30)27-15-17-7-5-4-6-8-17/h4-9,12,16,19-21H,10-11,13-15H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyMQLNHRLKYAOEBL-UHFFFAOYSA-N
XLogP4.29
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid?
The IUPAC name of [8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid (CID 67404720) is [8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid?
The canonical SMILES for [8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1CC2CCC(C1)N2c1ccc(C(=O)NCc2ccccc2)cn1.
What is the InChIKey of [8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid?
The InChIKey is MQLNHRLKYAOEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-25(2,3)29(24(31)32)21-13-19-10-11-20(14-21)28(19)22-12-9-18(16-26-22)23(30)27-15-17-7-5-4-6-8-17/h4-9,12,16,19-21H,10-11,13-15H2,1-3H3,(H,27,30)(H,31,32).
What are the key properties of [8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid?
[8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid has a molecular weight of 436.56 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67404720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).