5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile

C19H18N8 — CID 58557363

IUPAC5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(NC[C@H]2CC[C@@H](c3ncc4cnc5[nH]ccc5n34)C2)cn1
InChIInChI=1S/C19H18N8/c20-6-14-8-24-17(11-22-14)23-7-12-1-2-13(5-12)19-26-10-15-9-25-18-16(27(15)19)3-4-21-18/h3-4,8-13,21H,1-2,5,7H2,(H,23,24)/t12-,13+/m0/s1
InChIKeyIVKBYNPEYKFIQS-QWHCGFSZSA-N
MW358.41 g/mol
LogP2.87
Rot. Bonds4

About 5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile

5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile (PubChem CID 58557363) has the molecular formula C19H18N8 and a molecular weight of 358.41 g/mol. Its IUPAC name is 5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile
PubChem CID58557363
Molecular FormulaC19H18N8
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(NC[C@H]2CC[C@@H](c3ncc4cnc5[nH]ccc5n34)C2)cn1
InChIInChI=1S/C19H18N8/c20-6-14-8-24-17(11-22-14)23-7-12-1-2-13(5-12)19-26-10-15-9-25-18-16(27(15)19)3-4-21-18/h3-4,8-13,21H,1-2,5,7H2,(H,23,24)/t12-,13+/m0/s1
InChIKeyIVKBYNPEYKFIQS-QWHCGFSZSA-N
XLogP2.87
TPSA107.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile with MolForge

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Related Compounds

3-[4-(3,5,8,10-Tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 58395230
3-[4-(4-Methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 58395446
1-cyclohexyl-6H-imidazo[1,5-a]pyrrolo[2,3-e]pyrazine
CID 50906783
3-[4-(4-Propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 53341007
3-[4-[4-[2-(1-Methylimidazol-2-yl)ethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 53341054
3-[4-[4-(Cyclopentylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 53341461
3-[4-(4-Propyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 53341498
8-cyclohexyl-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazine
CID 58010265
3-[4-(4-Cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 58394944
3-[4-(4-Cyclobutyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 58394959
3-[4-Methyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 58394966
1-cyclohexyl-6H-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrazine
CID 136013449

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile (CID 58557363) is 5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile is N#Cc1cnc(NC[C@H]2CC[C@@H](c3ncc4cnc5[nH]ccc5n34)C2)cn1.
What is the InChIKey of 5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile?
The InChIKey is IVKBYNPEYKFIQS-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H18N8/c20-6-14-8-24-17(11-22-14)23-7-12-1-2-13(5-12)19-26-10-15-9-25-18-16(27(15)19)3-4-21-18/h3-4,8-13,21H,1-2,5,7H2,(H,23,24)/t12-,13+/m0/s1.
What are the key properties of 5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile?
5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile has a molecular weight of 358.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,3R)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 58557363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).