1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

C26H32N4O — CID 24817224

IUPAC1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
SMILESC#Cc1ccc(CN2CCC(N3CCC(C(=O)NCc4ccccn4)CC3)CC2)cc1
InChIInChI=1S/C26H32N4O/c1-2-21-6-8-22(9-7-21)20-29-15-12-25(13-16-29)30-17-10-23(11-18-30)26(31)28-19-24-5-3-4-14-27-24/h1,3-9,14,23,25H,10-13,15-20H2,(H,28,31)
InChIKeyJDVXYDXADAHSOV-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.06
Rot. Bonds6

About 1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 24817224) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
PubChem CID24817224
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
SMILESC#Cc1ccc(CN2CCC(N3CCC(C(=O)NCc4ccccn4)CC3)CC2)cc1
InChIInChI=1S/C26H32N4O/c1-2-21-6-8-22(9-7-21)20-29-15-12-25(13-16-29)30-17-10-23(11-18-30)26(31)28-19-24-5-3-4-14-27-24/h1,3-9,14,23,25H,10-13,15-20H2,(H,28,31)
InChIKeyJDVXYDXADAHSOV-UHFFFAOYSA-N
XLogP3.06
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-cyclohexylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 26411415
(3R)-1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96580415
1-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 29188826
1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 45253215
1-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 28955762
N-(pyridin-2-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56873982
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 42517374
1-[(4-chloro-2-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 100684761
1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 118781434
(3S)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96571119
1-(pyridin-2-ylmethyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 51361852
(3S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 25289818

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (CID 24817224) is 1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is C#Cc1ccc(CN2CCC(N3CCC(C(=O)NCc4ccccn4)CC3)CC2)cc1.
What is the InChIKey of 1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is JDVXYDXADAHSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-2-21-6-8-22(9-7-21)20-29-15-12-25(13-16-29)30-17-10-23(11-18-30)26(31)28-19-24-5-3-4-14-27-24/h1,3-9,14,23,25H,10-13,15-20H2,(H,28,31).
What are the key properties of 1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 24817224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).