(1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C16H25N4O2+ — CID 8610107

IUPAC(1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)[NH+]=C(N)[C@@]2(C#N)[C@@H](C(CC)CC)[C@@]12C#N
InChIInChI=1S/C16H24N4O2/c1-5-11(6-2)12-14(9-17)13(19)20-16(21-7-3,22-8-4)15(12,14)10-18/h11-12H,5-8H2,1-4H3,(H2,19,20)/p+1/t12-,14-,15-/m1/s1
InChIKeyXKEUVBNDIKEXGJ-BPLDGKMQSA-O
MW305.40 g/mol
LogP0.25
Rot. Bonds7

About (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

(1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 8610107) has the molecular formula C16H25N4O2+ and a molecular weight of 305.40 g/mol. Its IUPAC name is (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID8610107
Molecular FormulaC16H25N4O2+
Molecular Weight305.40 g/mol
Exact Mass305.20
IUPAC Name(1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)[NH+]=C(N)[C@@]2(C#N)[C@@H](C(CC)CC)[C@@]12C#N
InChIInChI=1S/C16H24N4O2/c1-5-11(6-2)12-14(9-17)13(19)20-16(21-7-3,22-8-4)15(12,14)10-18/h11-12H,5-8H2,1-4H3,(H2,19,20)/p+1/t12-,14-,15-/m1/s1
InChIKeyXKEUVBNDIKEXGJ-BPLDGKMQSA-O
XLogP0.25
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610108
(1S,5R,6S)-2-amino-6-(3-bromophenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127434
(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982374
(1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982442
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(4-methylsulfanylphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127470
(1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608259
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7319551
(1S,5R,6R)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610372
(1S,5R,6S)-2-amino-6-(4-bromophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610367
methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate
CID 7127472
(1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
CID 7460646
(1S,5R,6S)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-6-methyl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610358

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 8610107) is (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCOC1(OCC)[NH+]=C(N)[C@@]2(C#N)[C@@H](C(CC)CC)[C@@]12C#N.
What is the InChIKey of (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is XKEUVBNDIKEXGJ-BPLDGKMQSA-O. The full InChI is InChI=1S/C16H24N4O2/c1-5-11(6-2)12-14(9-17)13(19)20-16(21-7-3,22-8-4)15(12,14)10-18/h11-12H,5-8H2,1-4H3,(H2,19,20)/p+1/t12-,14-,15-/m1/s1.
What are the key properties of (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 305.40 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 8610107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).