4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile

C25H35N5O2 — CID 156856653

IUPAC4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
SMILESN#CC1(C(=O)N2CCC(CCN3C4COCC3C4)CC2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H35N5O2/c26-19-25(6-13-28(14-7-25)16-21-1-8-27-9-2-21)24(31)29-10-3-20(4-11-29)5-12-30-22-15-23(30)18-32-17-22/h1-2,8-9,20,22-23H,3-7,10-18H2
InChIKeyCMRYPVZOQMKFEK-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.29
Rot. Bonds6

About 4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile

4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile (PubChem CID 156856653) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
PubChem CID156856653
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
SMILESN#CC1(C(=O)N2CCC(CCN3C4COCC3C4)CC2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H35N5O2/c26-19-25(6-13-28(14-7-25)16-21-1-8-27-9-2-21)24(31)29-10-3-20(4-11-29)5-12-30-22-15-23(30)18-32-17-22/h1-2,8-9,20,22-23H,3-7,10-18H2
InChIKeyCMRYPVZOQMKFEK-UHFFFAOYSA-N
XLogP2.29
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile with MolForge

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Related Compounds

CID 124048596
CID 124048596
CID 156856732
CID 156856732
CID 156856753
CID 156856753
CID 156856765
CID 156856765
CID 118450548
CID 118450548
CID 156856590
CID 156856590
CID 156856596
CID 156856596
CID 156856600
CID 156856600
CID 156856606
CID 156856606
CID 156856624
CID 156856624
CID 156856626
CID 156856626
CID 156856633
CID 156856633

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The IUPAC name of 4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile (CID 156856653) is 4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile is N#CC1(C(=O)N2CCC(CCN3C4COCC3C4)CC2)CCN(Cc2ccncc2)CC1.
What is the InChIKey of 4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The InChIKey is CMRYPVZOQMKFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2/c26-19-25(6-13-28(14-7-25)16-21-1-8-27-9-2-21)24(31)29-10-3-20(4-11-29)5-12-30-22-15-23(30)18-32-17-22/h1-2,8-9,20,22-23H,3-7,10-18H2.
What are the key properties of 4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile has a molecular weight of 437.59 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile is sourced from PubChem (CID 156856653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).