5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile

C21H22N8O — CID 137466117

IUPAC5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile
SMILESCC[C@H]1C[C@@H](CCOc2cnc(C#N)cn2)C[C@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C21H22N8O/c1-2-14-7-13(4-6-30-19-12-24-15(9-22)10-25-19)8-16(14)21-28-27-18-11-26-20-17(29(18)21)3-5-23-20/h3,5,10-14,16,23H,2,4,6-8H2,1H3/t13-,14+,16-/m1/s1
InChIKeyPYMKDOIDOJLCSS-IJEWVQPXSA-N
MW402.46 g/mol
LogP3.26
Rot. Bonds6

About 5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile

5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile (PubChem CID 137466117) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile
PubChem CID137466117
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile
SMILESCC[C@H]1C[C@@H](CCOc2cnc(C#N)cn2)C[C@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C21H22N8O/c1-2-14-7-13(4-6-30-19-12-24-15(9-22)10-25-19)8-16(14)21-28-27-18-11-26-20-17(29(18)21)3-5-23-20/h3,5,10-14,16,23H,2,4,6-8H2,1H3/t13-,14+,16-/m1/s1
InChIKeyPYMKDOIDOJLCSS-IJEWVQPXSA-N
XLogP3.26
TPSA117.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile with MolForge

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Related Compounds

5-(3-ethyl-4-(6-((2-(trimethyl silyl)ethoxy)methyl)-6H-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrazin-1-yl)cyclopentyloxy)pyrazine-2-carbonitrile
CID 58557416
2-[(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanol
CID 136009212
3-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxypropanenitrile
CID 136009223
3-[(1S,3R,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxypropanenitrile
CID 136009233
5-[(1R,3S,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxypyrazine-2-carbonitrile
CID 136009259
12-[(2R,4S)-2-ethyl-4-[2-(3-methyloxetan-3-yl)ethyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 136009281
5-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxypyrazine-2-carbonitrile
CID 136009288
5-[(1S,3R,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxypyrazine-2-carbonitrile
CID 136009289
4-[2-[(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxyethyl]morpholine
CID 136009326
5-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxypyrazine-2-carbonitrile
CID 136009333
2-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanol
CID 136009377
5-[(1S,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxypyrazine-2-carbonitrile
CID 136009392

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile?
The IUPAC name of 5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile (CID 137466117) is 5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile is CC[C@H]1C[C@@H](CCOc2cnc(C#N)cn2)C[C@H]1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of 5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile?
The InChIKey is PYMKDOIDOJLCSS-IJEWVQPXSA-N. The full InChI is InChI=1S/C21H22N8O/c1-2-14-7-13(4-6-30-19-12-24-15(9-22)10-25-19)8-16(14)21-28-27-18-11-26-20-17(29(18)21)3-5-23-20/h3,5,10-14,16,23H,2,4,6-8H2,1H3/t13-,14+,16-/m1/s1.
What are the key properties of 5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile?
5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile has a molecular weight of 402.46 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile is sourced from PubChem (CID 137466117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).