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

C20H19N7 — CID 58557066

IUPAC5-[[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]pyrazine-2-carbonitrile
SMILESC[C@@H]1C[C@H](Cc2cnc(C#N)cn2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C20H19N7/c1-12-4-13(5-14-8-24-15(7-21)9-23-14)6-17(12)20-26-11-16-10-25-19-18(27(16)20)2-3-22-19/h2-3,8-13,17,22H,4-6H2,1H3/t12-,13-,17+/m1/s1
InChIKeyJVLWGVXRLRABHJ-XNJGSVPQSA-N
MW357.42 g/mol
LogP3.24
Rot. Bonds3

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

5-[[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]pyrazine-2-carbonitrile (PubChem CID 58557066) has the molecular formula C20H19N7 and a molecular weight of 357.42 g/mol. Its IUPAC name is 5-[[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]pyrazine-2-carbonitrile
PubChem CID58557066
Molecular FormulaC20H19N7
Molecular Weight357.42 g/mol
Exact Mass357.17
IUPAC Name5-[[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]pyrazine-2-carbonitrile
SMILESC[C@@H]1C[C@H](Cc2cnc(C#N)cn2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C20H19N7/c1-12-4-13(5-14-8-24-15(7-21)9-23-14)6-17(12)20-26-11-16-10-25-19-18(27(16)20)2-3-22-19/h2-3,8-13,17,22H,4-6H2,1H3/t12-,13-,17+/m1/s1
InChIKeyJVLWGVXRLRABHJ-XNJGSVPQSA-N
XLogP3.24
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]pyrazine-2-carbonitrile (CID 58557066) is 5-[[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]pyrazine-2-carbonitrile is C[C@@H]1C[C@H](Cc2cnc(C#N)cn2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of 5-[[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]pyrazine-2-carbonitrile?
The InChIKey is JVLWGVXRLRABHJ-XNJGSVPQSA-N. The full InChI is InChI=1S/C20H19N7/c1-12-4-13(5-14-8-24-15(7-21)9-23-14)6-17(12)20-26-11-16-10-25-19-18(27(16)20)2-3-22-19/h2-3,8-13,17,22H,4-6H2,1H3/t12-,13-,17+/m1/s1.
What are the key properties of 5-[[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]pyrazine-2-carbonitrile?
5-[[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]pyrazine-2-carbonitrile has a molecular weight of 357.42 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 58557066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).