2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C20H25N5O2 — CID 3359100

IUPAC2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCCOC1(OCCCC)N=C(N)C2(C#N)C(c3cccnc3)C12C#N
InChIInChI=1S/C20H25N5O2/c1-3-5-10-26-20(27-11-6-4-2)19(14-22)16(15-8-7-9-24-12-15)18(19,13-21)17(23)25-20/h7-9,12,16H,3-6,10-11H2,1-2H3,(H2,23,25)
InChIKeyVMPPCKCSYOMPSR-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.86
Rot. Bonds9

About 2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3359100) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID3359100
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCCOC1(OCCCC)N=C(N)C2(C#N)C(c3cccnc3)C12C#N
InChIInChI=1S/C20H25N5O2/c1-3-5-10-26-20(27-11-6-4-2)19(14-22)16(15-8-7-9-24-12-15)18(19,13-21)17(23)25-20/h7-9,12,16H,3-6,10-11H2,1-2H3,(H2,23,25)
InChIKeyVMPPCKCSYOMPSR-UHFFFAOYSA-N
XLogP2.86
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4,4-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3371466
2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3355342
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982368
(1R,5S,6S)-2-amino-6-(3-bromophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99736718
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-phenyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127431
(1S,5R,6R)-2-amino-4,4-diethoxy-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127477
2-amino-6-(3,4-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3381183
(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982373
(1R,5S,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99736730
(1S,5R,6S)-2-amino-4,4-diethoxy-6-(2-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127469
(1S,5R,6S)-2-amino-6-(2,6-dichlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982389
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127449

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3359100) is 2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCCCOC1(OCCCC)N=C(N)C2(C#N)C(c3cccnc3)C12C#N.
What is the InChIKey of 2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is VMPPCKCSYOMPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-3-5-10-26-20(27-11-6-4-2)19(14-22)16(15-8-7-9-24-12-15)18(19,13-21)17(23)25-20/h7-9,12,16H,3-6,10-11H2,1-2H3,(H2,23,25).
What are the key properties of 2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 367.45 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3359100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).