2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C19H29N5O2 — CID 90694294

IUPAC2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCN(C)C1OC1N1C2CCC1CC(C(N)C(=O)N1C(C#N)CC3CC31)C2
InChIInChI=1S/C19H29N5O2/c1-22(2)18-19(26-18)23-12-3-4-13(23)7-11(6-12)16(21)17(25)24-14(9-20)5-10-8-15(10)24/h10-16,18-19H,3-8,21H2,1-2H3
InChIKeyHEZXNBWITOHXIT-UHFFFAOYSA-N
MW359.47 g/mol
LogP0.31
Rot. Bonds4

About 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 90694294) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID90694294
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCN(C)C1OC1N1C2CCC1CC(C(N)C(=O)N1C(C#N)CC3CC31)C2
InChIInChI=1S/C19H29N5O2/c1-22(2)18-19(26-18)23-12-3-4-13(23)7-11(6-12)16(21)17(25)24-14(9-20)5-10-8-15(10)24/h10-16,18-19H,3-8,21H2,1-2H3
InChIKeyHEZXNBWITOHXIT-UHFFFAOYSA-N
XLogP0.31
TPSA89.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 90694294) is 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CN(C)C1OC1N1C2CCC1CC(C(N)C(=O)N1C(C#N)CC3CC31)C2.
What is the InChIKey of 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is HEZXNBWITOHXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-22(2)18-19(26-18)23-12-3-4-13(23)7-11(6-12)16(21)17(25)24-14(9-20)5-10-8-15(10)24/h10-16,18-19H,3-8,21H2,1-2H3.
What are the key properties of 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 359.47 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 90694294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).