(1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile

C20H23N5O2 — CID 98073065

IUPAC(1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@@]2(C#N)C3(CCN(Cc4ccccc4)CC3)[C@]12C#N
InChIInChI=1S/C20H23N5O2/c1-26-20(27-2)19(14-22)17(18(19,13-21)16(23)24-20)8-10-25(11-9-17)12-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H2,23,24)/t18-,19-/m0/s1
InChIKeyACQOSMRJEGHXKK-OALUTQOASA-N
MW365.44 g/mol
LogP1.62
Rot. Bonds4

About (1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile

(1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile (PubChem CID 98073065) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is (1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile
PubChem CID98073065
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name(1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@@]2(C#N)C3(CCN(Cc4ccccc4)CC3)[C@]12C#N
InChIInChI=1S/C20H23N5O2/c1-26-20(27-2)19(14-22)17(18(19,13-21)16(23)24-20)8-10-25(11-9-17)12-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H2,23,24)/t18-,19-/m0/s1
InChIKeyACQOSMRJEGHXKK-OALUTQOASA-N
XLogP1.62
TPSA107.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-methoxypyrrolidine-3-carbonitrile
CID 19382157
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile
CID 912111
1-benzyl-4-methoxy-4-phenylpiperidine
CID 170986894
(1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile
CID 7343930
1-benzyl-4-phenylpiperidine-4-carbonitrile;methane
CID 161359636
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate
CID 160518794
2-(1-benzyl-4-methylpiperidin-4-yl)acetonitrile;ethane
CID 145395092
(1-benzyl-3-methoxypyrrolidin-3-yl)methanol
CID 19382171
1-[(4-methoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 68708591
1-benzyl-4-(3-methoxyphenyl)piperidine-4-carbonitrile;hydrochloride
CID 67562153

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile?
The IUPAC name of (1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile (CID 98073065) is (1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile?
The canonical SMILES for (1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile is COC1(OC)N=C(N)[C@@]2(C#N)C3(CCN(Cc4ccccc4)CC3)[C@]12C#N.
What is the InChIKey of (1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile?
The InChIKey is ACQOSMRJEGHXKK-OALUTQOASA-N. The full InChI is InChI=1S/C20H23N5O2/c1-26-20(27-2)19(14-22)17(18(19,13-21)16(23)24-20)8-10-25(11-9-17)12-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H2,23,24)/t18-,19-/m0/s1.
What are the key properties of (1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile?
(1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile has a molecular weight of 365.44 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile is sourced from PubChem (CID 98073065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).