3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile

C21H26N6O — CID 58394909

IUPAC3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile
SMILESCC(CC#N)N1CCC(n2c(C3CCOC3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C21H26N6O/c1-14(2-7-22)26-9-4-16(5-10-26)27-19-17-3-8-23-20(17)24-12-18(19)25-21(27)15-6-11-28-13-15/h3,8,12,14-16H,2,4-6,9-11,13H2,1H3,(H,23,24)
InChIKeyPPPQKSXAWXJERQ-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.36
Rot. Bonds4

About 3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile

3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile (PubChem CID 58394909) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile.

Molecular Properties

Compound Name3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile
PubChem CID58394909
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile
SMILESCC(CC#N)N1CCC(n2c(C3CCOC3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C21H26N6O/c1-14(2-7-22)26-9-4-16(5-10-26)27-19-17-3-8-23-20(17)24-12-18(19)25-21(27)15-6-11-28-13-15/h3,8,12,14-16H,2,4-6,9-11,13H2,1H3,(H,23,24)
InChIKeyPPPQKSXAWXJERQ-UHFFFAOYSA-N
XLogP3.36
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile with MolForge

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Related Compounds

3-[4-[4-(1-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58395554
2-[4-[4-[4-(trimethyl-λ4-sulfanyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 146212959
4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395290
3-[4-[4-(difluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58394646
2-[4-[4-(1-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]oxyacetonitrile
CID 76775710
2-[4-[4-(1-methylsulfonylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile;molecular hydrogen
CID 142379859
2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-propan-2-ylpropanamide
CID 53340957
4-[3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-1-yl]butanenitrile
CID 174355321
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
3-[4-[4-(hydroxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58394551
1-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 58395266
(1R)-1-[3-(thian-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71212579

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile?
The IUPAC name of 3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile (CID 58394909) is 3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile.
What is the SMILES notation for 3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile?
The canonical SMILES for 3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile is CC(CC#N)N1CCC(n2c(C3CCOC3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile?
The InChIKey is PPPQKSXAWXJERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-14(2-7-22)26-9-4-16(5-10-26)27-19-17-3-8-23-20(17)24-12-18(19)25-21(27)15-6-11-28-13-15/h3,8,12,14-16H,2,4-6,9-11,13H2,1H3,(H,23,24).
What are the key properties of 3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile?
3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile has a molecular weight of 378.48 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile is sourced from PubChem (CID 58394909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).