3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide

C23H45N8O2+ — CID 163736392

IUPAC3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide
SMILESCN(C)CCOC1CCNCC1NC(=O)C(C(N)N)C1NCC(CC#N)C[N+]12CCCCC2
InChIInChI=1S/C23H44N8O2/c1-30(2)10-13-33-19-7-9-27-15-18(19)29-23(32)20(21(25)26)22-28-14-17(6-8-24)16-31(22)11-4-3-5-12-31/h17-22,27-28H,3-7,9-16,25-26H2,1-2H3/p+1
InChIKeyLDYVUIUGGCOTMI-UHFFFAOYSA-O
MW465.67 g/mol
LogP-1.27
Rot. Bonds9

About 3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide

3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide (PubChem CID 163736392) has the molecular formula C23H45N8O2+ and a molecular weight of 465.67 g/mol. Its IUPAC name is 3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide
PubChem CID163736392
Molecular FormulaC23H45N8O2+
Molecular Weight465.67 g/mol
Exact Mass465.37
IUPAC Name3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide
SMILESCN(C)CCOC1CCNCC1NC(=O)C(C(N)N)C1NCC(CC#N)C[N+]12CCCCC2
InChIInChI=1S/C23H44N8O2/c1-30(2)10-13-33-19-7-9-27-15-18(19)29-23(32)20(21(25)26)22-28-14-17(6-8-24)16-31(22)11-4-3-5-12-31/h17-22,27-28H,3-7,9-16,25-26H2,1-2H3/p+1
InChIKeyLDYVUIUGGCOTMI-UHFFFAOYSA-O
XLogP-1.27
TPSA141.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.67
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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Related Compounds

3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]piperidin-3-yl]propanamide
CID 156302523
3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-cyclopentyloxypiperidin-3-yl)propanamide
CID 123209092
3,3-diamino-2-[5-(cyanomethyl)-1-ethyl-1-methyl-1,3-diazinan-1-ium-2-yl]-N-[4-(3-hydroxypropoxy)piperidin-3-yl]propanamide
CID 123493456
3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
CID 123630455
8-amino-3-(cyanomethyl)-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]-5-hexyl-1,5-diazabicyclo[4.2.0]octane-7-carboxamide
CID 123684212
3,3-diamino-2-[5-(cyanomethyl)-1-hexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide
CID 124020960
2-amino-6-(cyanomethyl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140644021
2-methyl-1-[4-[4-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]propan-1-one
CID 141468226
2-methyl-1-[4-[1-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperidin-4-yl]piperazin-1-yl]propan-1-one
CID 141468260
3,3-diamino-2-[5-(cyanomethyl)-1-[(2R)-hexan-2-yl]-1,3-diazinan-2-yl]-N-[4-[(3R)-pyrrolidin-3-yl]oxypiperidin-3-yl]propanamide
CID 156281073

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide (CID 163736392) is 3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide is CN(C)CCOC1CCNCC1NC(=O)C(C(N)N)C1NCC(CC#N)C[N+]12CCCCC2.
What is the InChIKey of 3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide?
The InChIKey is LDYVUIUGGCOTMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H44N8O2/c1-30(2)10-13-33-19-7-9-27-15-18(19)29-23(32)20(21(25)26)22-28-14-17(6-8-24)16-31(22)11-4-3-5-12-31/h17-22,27-28H,3-7,9-16,25-26H2,1-2H3/p+1.
What are the key properties of 3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide?
3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide has a molecular weight of 465.67 g/mol, XLogP of -1.27, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[4-(cyanomethyl)-2-aza-6-azoniaspiro[5.5]undecan-1-yl]-N-[4-[2-(dimethylamino)ethoxy]piperidin-3-yl]propanamide is sourced from PubChem (CID 163736392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).