3,3-diamino-2-[3-(cyanomethyl)-1-ethyl-5-aza-1-azoniabicyclo[3.2.1]octan-8-yl]-N-(4-cyclohexyloxypiperidin-3-yl)propanamide

C24H44N7O2+ — CID 123630738

IUPAC3,3-diamino-2-[3-(cyanomethyl)-1-ethyl-5-aza-1-azoniabicyclo[3.2.1]octan-8-yl]-N-(4-cyclohexyloxypiperidin-3-yl)propanamide
SMILESCC[N+]12CCN(CC(CC#N)C1)C2C(C(=O)NC1CNCCC1OC1CCCCC1)C(N)N
InChIInChI=1S/C24H43N7O2/c1-2-31-13-12-30(15-17(16-31)8-10-25)24(31)21(22(26)27)23(32)29-19-14-28-11-9-20(19)33-18-6-4-3-5-7-18/h17-22,24,28H,2-9,11-16,26-27H2,1H3/p+1
InChIKeyOMQHKAZEQFGKTK-UHFFFAOYSA-O
MW462.66 g/mol
LogP0.06
Rot. Bonds8

About 3,3-diamino-2-[3-(cyanomethyl)-1-ethyl-5-aza-1-azoniabicyclo[3.2.1]octan-8-yl]-N-(4-cyclohexyloxypiperidin-3-yl)propanamide

3,3-diamino-2-[3-(cyanomethyl)-1-ethyl-5-aza-1-azoniabicyclo[3.2.1]octan-8-yl]-N-(4-cyclohexyloxypiperidin-3-yl)propanamide (PubChem CID 123630738) has the molecular formula C24H44N7O2+ and a molecular weight of 462.66 g/mol. Its IUPAC name is 3,3-diamino-2-[3-(cyanomethyl)-1-ethyl-5-aza-1-azoniabicyclo[3.2.1]octan-8-yl]-N-(4-cyclohexyloxypiperidin-3-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[3-(cyanomethyl)-1-ethyl-5-aza-1-azoniabicyclo[3.2.1]octan-8-yl]-N-(4-cyclohexyloxypiperidin-3-yl)propanamide
PubChem CID123630738
Molecular FormulaC24H44N7O2+
Molecular Weight462.66 g/mol
Exact Mass462.36
IUPAC Name3,3-diamino-2-[3-(cyanomethyl)-1-ethyl-5-aza-1-azoniabicyclo[3.2.1]octan-8-yl]-N-(4-cyclohexyloxypiperidin-3-yl)propanamide
SMILESCC[N+]12CCN(CC(CC#N)C1)C2C(C(=O)NC1CNCCC1OC1CCCCC1)C(N)N
InChIInChI=1S/C24H43N7O2/c1-2-31-13-12-30(15-17(16-31)8-10-25)24(31)21(22(26)27)23(32)29-19-14-28-11-9-20(19)33-18-6-4-3-5-7-18/h17-22,24,28H,2-9,11-16,26-27H2,1H3/p+1
InChIKeyOMQHKAZEQFGKTK-UHFFFAOYSA-O
XLogP0.06
TPSA129.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[3-(cyanomethyl)-1-ethyl-5-aza-1-azoniabicyclo[3.2.1]octan-8-yl]-N-(4-cyclohexyloxypiperidin-3-yl)propanamide?
The IUPAC name of 3,3-diamino-2-[3-(cyanomethyl)-1-ethyl-5-aza-1-azoniabicyclo[3.2.1]octan-8-yl]-N-(4-cyclohexyloxypiperidin-3-yl)propanamide (CID 123630738) is 3,3-diamino-2-[3-(cyanomethyl)-1-ethyl-5-aza-1-azoniabicyclo[3.2.1]octan-8-yl]-N-(4-cyclohexyloxypiperidin-3-yl)propanamide.
What is the SMILES notation for 3,3-diamino-2-[3-(cyanomethyl)-1-ethyl-5-aza-1-azoniabicyclo[3.2.1]octan-8-yl]-N-(4-cyclohexyloxypiperidin-3-yl)propanamide?
The canonical SMILES for 3,3-diamino-2-[3-(cyanomethyl)-1-ethyl-5-aza-1-azoniabicyclo[3.2.1]octan-8-yl]-N-(4-cyclohexyloxypiperidin-3-yl)propanamide is CC[N+]12CCN(CC(CC#N)C1)C2C(C(=O)NC1CNCCC1OC1CCCCC1)C(N)N.
What is the InChIKey of 3,3-diamino-2-[3-(cyanomethyl)-1-ethyl-5-aza-1-azoniabicyclo[3.2.1]octan-8-yl]-N-(4-cyclohexyloxypiperidin-3-yl)propanamide?
The InChIKey is OMQHKAZEQFGKTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H43N7O2/c1-2-31-13-12-30(15-17(16-31)8-10-25)24(31)21(22(26)27)23(32)29-19-14-28-11-9-20(19)33-18-6-4-3-5-7-18/h17-22,24,28H,2-9,11-16,26-27H2,1H3/p+1.
What are the key properties of 3,3-diamino-2-[3-(cyanomethyl)-1-ethyl-5-aza-1-azoniabicyclo[3.2.1]octan-8-yl]-N-(4-cyclohexyloxypiperidin-3-yl)propanamide?
3,3-diamino-2-[3-(cyanomethyl)-1-ethyl-5-aza-1-azoniabicyclo[3.2.1]octan-8-yl]-N-(4-cyclohexyloxypiperidin-3-yl)propanamide has a molecular weight of 462.66 g/mol, XLogP of 0.06, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[3-(cyanomethyl)-1-ethyl-5-aza-1-azoniabicyclo[3.2.1]octan-8-yl]-N-(4-cyclohexyloxypiperidin-3-yl)propanamide is sourced from PubChem (CID 123630738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).