2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-ylpentanenitrile

C26H41N3O2 — CID 118706641

IUPAC2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(C(C#N)(CCCN2CCC(N3CCCCC3)CC2)C(C)C)cc1OC
InChIInChI=1S/C26H41N3O2/c1-21(2)26(20-27,22-9-10-24(30-3)25(19-22)31-4)13-8-14-28-17-11-23(12-18-28)29-15-6-5-7-16-29/h9-10,19,21,23H,5-8,11-18H2,1-4H3
InChIKeyMGFSDSPFKNNQNC-UHFFFAOYSA-N
MW427.63 g/mol
LogP4.85
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-ylpentanenitrile

2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-ylpentanenitrile (PubChem CID 118706641) has the molecular formula C26H41N3O2 and a molecular weight of 427.63 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-ylpentanenitrile
PubChem CID118706641
Molecular FormulaC26H41N3O2
Molecular Weight427.63 g/mol
Exact Mass427.32
IUPAC Name2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(C(C#N)(CCCN2CCC(N3CCCCC3)CC2)C(C)C)cc1OC
InChIInChI=1S/C26H41N3O2/c1-21(2)26(20-27,22-9-10-24(30-3)25(19-22)31-4)13-8-14-28-17-11-23(12-18-28)29-15-6-5-7-16-29/h9-10,19,21,23H,5-8,11-18H2,1-4H3
InChIKeyMGFSDSPFKNNQNC-UHFFFAOYSA-N
XLogP4.85
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-ylpentanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-ylpentanenitrile (CID 118706641) is 2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-ylpentanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-ylpentanenitrile is COc1ccc(C(C#N)(CCCN2CCC(N3CCCCC3)CC2)C(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-ylpentanenitrile?
The InChIKey is MGFSDSPFKNNQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O2/c1-21(2)26(20-27,22-9-10-24(30-3)25(19-22)31-4)13-8-14-28-17-11-23(12-18-28)29-15-6-5-7-16-29/h9-10,19,21,23H,5-8,11-18H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-ylpentanenitrile?
2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-ylpentanenitrile has a molecular weight of 427.63 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 118706641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).