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

C22H28N6 — CID 53341461

IUPAC3-[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
SMILESN#CCCN1CCC(n2c(CC3CCCC3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C22H28N6/c23-9-3-11-27-12-7-17(8-13-27)28-20(14-16-4-1-2-5-16)26-19-15-25-22-18(21(19)28)6-10-24-22/h6,10,15-17H,1-5,7-8,11-14H2,(H,24,25)
InChIKeyUBZUEMPLVWIZSF-UHFFFAOYSA-N
MW376.51 g/mol
LogP4.20
Rot. Bonds5

About 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

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 (PubChem CID 53341461) has the molecular formula C22H28N6 and a molecular weight of 376.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID53341461
Molecular FormulaC22H28N6
Molecular Weight376.51 g/mol
Exact Mass376.24
IUPAC Name3-[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
SMILESN#CCCN1CCC(n2c(CC3CCCC3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C22H28N6/c23-9-3-11-27-12-7-17(8-13-27)28-20(14-16-4-1-2-5-16)26-19-15-25-22-18(21(19)28)6-10-24-22/h6,10,15-17H,1-5,7-8,11-14H2,(H,24,25)
InChIKeyUBZUEMPLVWIZSF-UHFFFAOYSA-N
XLogP4.20
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CCCN1CCC(n2c(CC3CCCC3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 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?
The InChIKey is UBZUEMPLVWIZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6/c23-9-3-11-27-12-7-17(8-13-27)28-20(14-16-4-1-2-5-16)26-19-15-25-22-18(21(19)28)6-10-24-22/h6,10,15-17H,1-5,7-8,11-14H2,(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 376.51 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53341461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).