4-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile

C26H39N5O2 — CID 156856685

IUPAC4-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
SMILESCOC1CCN(CCC2CCN(C(=O)C3(C#N)CCN(Cc4ccncc4)CC3)CC2)CC1
InChIInChI=1S/C26H39N5O2/c1-33-24-7-14-29(15-8-24)13-4-22-5-16-31(17-6-22)25(32)26(21-27)9-18-30(19-10-26)20-23-2-11-28-12-3-23/h2-3,11-12,22,24H,4-10,13-20H2,1H3
InChIKeyBFYWJQZQTXZLQL-UHFFFAOYSA-N
MW453.63 g/mol
LogP2.93
Rot. Bonds7

About 4-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile

4-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile (PubChem CID 156856685) has the molecular formula C26H39N5O2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 4-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
PubChem CID156856685
Molecular FormulaC26H39N5O2
Molecular Weight453.63 g/mol
Exact Mass453.31
IUPAC Name4-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
SMILESCOC1CCN(CCC2CCN(C(=O)C3(C#N)CCN(Cc4ccncc4)CC3)CC2)CC1
InChIInChI=1S/C26H39N5O2/c1-33-24-7-14-29(15-8-24)13-4-22-5-16-31(17-6-22)25(32)26(21-27)9-18-30(19-10-26)20-23-2-11-28-12-3-23/h2-3,11-12,22,24H,4-10,13-20H2,1H3
InChIKeyBFYWJQZQTXZLQL-UHFFFAOYSA-N
XLogP2.93
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The IUPAC name of 4-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile (CID 156856685) is 4-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile is COC1CCN(CCC2CCN(C(=O)C3(C#N)CCN(Cc4ccncc4)CC3)CC2)CC1.
What is the InChIKey of 4-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The InChIKey is BFYWJQZQTXZLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O2/c1-33-24-7-14-29(15-8-24)13-4-22-5-16-31(17-6-22)25(32)26(21-27)9-18-30(19-10-26)20-23-2-11-28-12-3-23/h2-3,11-12,22,24H,4-10,13-20H2,1H3.
What are the key properties of 4-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
4-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile has a molecular weight of 453.63 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile is sourced from PubChem (CID 156856685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).