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

C22H26N8 — CID 53341054

IUPAC3-[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
SMILESCn1ccnc1CCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIInChI=1S/C22H26N8/c1-28-14-10-24-19(28)3-4-20-27-18-15-26-22-17(5-9-25-22)21(18)30(20)16-6-12-29(13-7-16)11-2-8-23/h5,9-10,14-16H,2-4,6-7,11-13H2,1H3,(H,25,26)
InChIKeyKXHHHVBBNMUUHR-UHFFFAOYSA-N
MW402.51 g/mol
LogP2.98
Rot. Bonds6

About 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

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 (PubChem CID 53341054) has the molecular formula C22H26N8 and a molecular weight of 402.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID53341054
Molecular FormulaC22H26N8
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name3-[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
SMILESCn1ccnc1CCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIInChI=1S/C22H26N8/c1-28-14-10-24-19(28)3-4-20-27-18-15-26-22-17(5-9-25-22)21(18)30(20)16-6-12-29(13-7-16)11-2-8-23/h5,9-10,14-16H,2-4,6-7,11-13H2,1H3,(H,25,26)
InChIKeyKXHHHVBBNMUUHR-UHFFFAOYSA-N
XLogP2.98
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ccnc1CCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1.
What is the InChIKey of 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?
The InChIKey is KXHHHVBBNMUUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8/c1-28-14-10-24-19(28)3-4-20-27-18-15-26-22-17(5-9-25-22)21(18)30(20)16-6-12-29(13-7-16)11-2-8-23/h5,9-10,14-16H,2-4,6-7,11-13H2,1H3,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 402.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53341054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).