1-(5-cyano-2-pyridinyl)-N-[2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide

C28H35N5O3 — CID 162370342

IUPAC1-(5-cyano-2-pyridinyl)-N-[2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide
SMILESN#Cc1ccc(N2CCC(C(=O)NCCC3CCN(Cc4cccc5c4OCCO5)CC3)CC2)nc1
InChIInChI=1S/C28H35N5O3/c29-18-22-4-5-26(31-19-22)33-14-9-23(10-15-33)28(34)30-11-6-21-7-12-32(13-8-21)20-24-2-1-3-25-27(24)36-17-16-35-25/h1-5,19,21,23H,6-17,20H2,(H,30,34)
InChIKeyXQCORSVWEXISJQ-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.36
Rot. Bonds7

About 1-(5-cyano-2-pyridinyl)-N-[2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide

1-(5-cyano-2-pyridinyl)-N-[2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide (PubChem CID 162370342) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-(5-cyano-2-pyridinyl)-N-[2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-cyano-2-pyridinyl)-N-[2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide
PubChem CID162370342
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name1-(5-cyano-2-pyridinyl)-N-[2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide
SMILESN#Cc1ccc(N2CCC(C(=O)NCCC3CCN(Cc4cccc5c4OCCO5)CC3)CC2)nc1
InChIInChI=1S/C28H35N5O3/c29-18-22-4-5-26(31-19-22)33-14-9-23(10-15-33)28(34)30-11-6-21-7-12-32(13-8-21)20-24-2-1-3-25-27(24)36-17-16-35-25/h1-5,19,21,23H,6-17,20H2,(H,30,34)
InChIKeyXQCORSVWEXISJQ-UHFFFAOYSA-N
XLogP3.36
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-2-pyridinyl)-N-[2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(5-cyano-2-pyridinyl)-N-[2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide (CID 162370342) is 1-(5-cyano-2-pyridinyl)-N-[2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-cyano-2-pyridinyl)-N-[2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(5-cyano-2-pyridinyl)-N-[2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide is N#Cc1ccc(N2CCC(C(=O)NCCC3CCN(Cc4cccc5c4OCCO5)CC3)CC2)nc1.
What is the InChIKey of 1-(5-cyano-2-pyridinyl)-N-[2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide?
The InChIKey is XQCORSVWEXISJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c29-18-22-4-5-26(31-19-22)33-14-9-23(10-15-33)28(34)30-11-6-21-7-12-32(13-8-21)20-24-2-1-3-25-27(24)36-17-16-35-25/h1-5,19,21,23H,6-17,20H2,(H,30,34).
What are the key properties of 1-(5-cyano-2-pyridinyl)-N-[2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide?
1-(5-cyano-2-pyridinyl)-N-[2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-2-pyridinyl)-N-[2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 162370342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).