3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile

C20H27N7 — CID 648441

IUPAC3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile
SMILESCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCN2CCCC2C1
InChIInChI=1S/C20H27N7/c1-20(2,3)27-19(22-23-24-27)18(16-7-4-6-15(12-16)13-21)26-11-10-25-9-5-8-17(25)14-26/h4,6-7,12,17-18H,5,8-11,14H2,1-3H3
InChIKeyPKFJLOBBSGMIMS-UHFFFAOYSA-N
MW365.49 g/mol
LogP2.17
Rot. Bonds3

About 3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile

3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile (PubChem CID 648441) has the molecular formula C20H27N7 and a molecular weight of 365.49 g/mol. Its IUPAC name is 3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile
PubChem CID648441
Molecular FormulaC20H27N7
Molecular Weight365.49 g/mol
Exact Mass365.23
IUPAC Name3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile
SMILESCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCN2CCCC2C1
InChIInChI=1S/C20H27N7/c1-20(2,3)27-19(22-23-24-27)18(16-7-4-6-15(12-16)13-21)26-11-10-25-9-5-8-17(25)14-26/h4,6-7,12,17-18H,5,8-11,14H2,1-3H3
InChIKeyPKFJLOBBSGMIMS-UHFFFAOYSA-N
XLogP2.17
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-[(4-Benzyl-piperidin-1-yl)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 645425
1-Benzhydryl-4-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-ylmethyl]-piperazine
CID 3209083
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3-trifluoromethyl-phenyl)-methyl]-4-methyl-piperazine
CID 650233
4-[(2-Aza-spiro[5.5]undec-2-yl)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 652320
3-[(Benzyl-ethyl-amino)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 652657
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-4-cyclopentyl-piperazine
CID 656049
1-Benzhydryl-4-(1-tert-butyl-1H-tetrazol-5-ylmethyl)-piperazine
CID 1443785
Benzyl-[(1-tert-butyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-ethyl-amine
CID 3193417
2-[(1-Cyclohexyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-octahydro-pyrrolo[1,2-a]pyrazine
CID 3193592
1-Cyclopentyl-4-{[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-phenyl-methyl}-piperazine
CID 3209096
3-[Azepan-1-yl-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 3229272
1-Allyl-4-{[1-(3-methyl-butyl)-1H-tetrazol-5-yl]-phenyl-methyl}-piperazine
CID 6602544

Frequently Asked Questions

What is the IUPAC name of 3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
The IUPAC name of 3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile (CID 648441) is 3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile is CC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCN2CCCC2C1.
What is the InChIKey of 3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
The InChIKey is PKFJLOBBSGMIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7/c1-20(2,3)27-19(22-23-24-27)18(16-7-4-6-15(12-16)13-21)26-11-10-25-9-5-8-17(25)14-26/h4,6-7,12,17-18H,5,8-11,14H2,1-3H3.
What are the key properties of 3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile has a molecular weight of 365.49 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 648441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).