3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)piperidin-3-yl]-2-[7-(cyanomethyl)-4,4-diethylazocan-2-yl]propanamide

C27H49N7O2 — CID 138645952

IUPAC3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)piperidin-3-yl]-2-[7-(cyanomethyl)-4,4-diethylazocan-2-yl]propanamide
SMILESCCC1(CC)CCC(CC#N)CNC(C(C(=O)NC2CNCCC2OC2CN3CCC2C3)C(N)N)C1
InChIInChI=1S/C27H49N7O2/c1-3-27(4-2)9-5-18(6-10-28)14-32-20(13-27)24(25(29)30)26(35)33-21-15-31-11-7-22(21)36-23-17-34-12-8-19(23)16-34/h18-25,31-32H,3-9,11-17,29-30H2,1-2H3,(H,33,35)
InChIKeyKWDGLSNAOYXATJ-UHFFFAOYSA-N
MW503.74 g/mol
LogP0.89
Rot. Bonds9

About 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)piperidin-3-yl]-2-[7-(cyanomethyl)-4,4-diethylazocan-2-yl]propanamide

3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)piperidin-3-yl]-2-[7-(cyanomethyl)-4,4-diethylazocan-2-yl]propanamide (PubChem CID 138645952) has the molecular formula C27H49N7O2 and a molecular weight of 503.74 g/mol. Its IUPAC name is 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)piperidin-3-yl]-2-[7-(cyanomethyl)-4,4-diethylazocan-2-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)piperidin-3-yl]-2-[7-(cyanomethyl)-4,4-diethylazocan-2-yl]propanamide
PubChem CID138645952
Molecular FormulaC27H49N7O2
Molecular Weight503.74 g/mol
Exact Mass503.39
IUPAC Name3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)piperidin-3-yl]-2-[7-(cyanomethyl)-4,4-diethylazocan-2-yl]propanamide
SMILESCCC1(CC)CCC(CC#N)CNC(C(C(=O)NC2CNCCC2OC2CN3CCC2C3)C(N)N)C1
InChIInChI=1S/C27H49N7O2/c1-3-27(4-2)9-5-18(6-10-28)14-32-20(13-27)24(25(29)30)26(35)33-21-15-31-11-7-22(21)36-23-17-34-12-8-19(23)16-34/h18-25,31-32H,3-9,11-17,29-30H2,1-2H3,(H,33,35)
InChIKeyKWDGLSNAOYXATJ-UHFFFAOYSA-N
XLogP0.89
TPSA141.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.74
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-5-propylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
CID 155150701
3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide
CID 155150624
3,3-diamino-2-[5-(cyanomethyl)-4-cyclohexyl-1,3-diazinan-2-yl]-N-[4-(2-hydroxyethoxy)piperidin-3-yl]propanamide
CID 155150675
3,3-diamino-N-(6-chloro-4-methoxypiperidin-3-yl)-2-[6-(cyanomethyl)-1,4-diethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl]propanamide
CID 123620857
3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123631211
3,3-diamino-2-[5-(cyanomethyl)-3-cyclohexyl-4,5-dihydro-2H-pyrimidin-1-ium-2-yl]-N-[4-(2,2,2-trifluoroethoxy)piperidin-3-yl]propanamide
CID 144642077
3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 155150733
2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643881
3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide
CID 155150957
3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6-tetrahydroazonin-1-ium-2-yl)-N-[4-(oxolan-3-yloxy)piperidin-3-yl]propanamide
CID 123559259
2-amino-N-[4-(2-aminoethoxy)piperidin-3-yl]-6-(cyanomethyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643739
3,3-diamino-2-[(6Z)-6-(cyanomethyl)-1,8-diethyl-4-azabicyclo[6.1.0]nona-4,6-dien-3-yl]-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide
CID 155150865

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)piperidin-3-yl]-2-[7-(cyanomethyl)-4,4-diethylazocan-2-yl]propanamide?
The IUPAC name of 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)piperidin-3-yl]-2-[7-(cyanomethyl)-4,4-diethylazocan-2-yl]propanamide (CID 138645952) is 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)piperidin-3-yl]-2-[7-(cyanomethyl)-4,4-diethylazocan-2-yl]propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)piperidin-3-yl]-2-[7-(cyanomethyl)-4,4-diethylazocan-2-yl]propanamide?
The canonical SMILES for 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)piperidin-3-yl]-2-[7-(cyanomethyl)-4,4-diethylazocan-2-yl]propanamide is CCC1(CC)CCC(CC#N)CNC(C(C(=O)NC2CNCCC2OC2CN3CCC2C3)C(N)N)C1.
What is the InChIKey of 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)piperidin-3-yl]-2-[7-(cyanomethyl)-4,4-diethylazocan-2-yl]propanamide?
The InChIKey is KWDGLSNAOYXATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N7O2/c1-3-27(4-2)9-5-18(6-10-28)14-32-20(13-27)24(25(29)30)26(35)33-21-15-31-11-7-22(21)36-23-17-34-12-8-19(23)16-34/h18-25,31-32H,3-9,11-17,29-30H2,1-2H3,(H,33,35).
What are the key properties of 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)piperidin-3-yl]-2-[7-(cyanomethyl)-4,4-diethylazocan-2-yl]propanamide?
3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)piperidin-3-yl]-2-[7-(cyanomethyl)-4,4-diethylazocan-2-yl]propanamide has a molecular weight of 503.74 g/mol, XLogP of 0.89, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)piperidin-3-yl]-2-[7-(cyanomethyl)-4,4-diethylazocan-2-yl]propanamide is sourced from PubChem (CID 138645952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).