[1-[(3-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-1-pyridin-2-ylbut-1-enyl]piperidin-1-yl]methanone

C26H35N5O — CID 145470587

IUPAC[1-[(3-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-1-pyridin-2-ylbut-1-enyl]piperidin-1-yl]methanone
SMILESCC/C=C(/c1ccccn1)C1CCN(C(=O)C2CCN(Cc3ccncc3N)CC2)CC1
InChIInChI=1S/C26H35N5O/c1-2-5-23(25-6-3-4-12-29-25)20-10-16-31(17-11-20)26(32)21-8-14-30(15-9-21)19-22-7-13-28-18-24(22)27/h3-7,12-13,18,20-21H,2,8-11,14-17,19,27H2,1H3/b23-5+
InChIKeyMFDYQRDLJUKOGT-MUDSWDHVSA-N
MW433.60 g/mol
LogP4.00
Rot. Bonds6

About [1-[(3-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-1-pyridin-2-ylbut-1-enyl]piperidin-1-yl]methanone

[1-[(3-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-1-pyridin-2-ylbut-1-enyl]piperidin-1-yl]methanone (PubChem CID 145470587) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is [1-[(3-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-1-pyridin-2-ylbut-1-enyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(3-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-1-pyridin-2-ylbut-1-enyl]piperidin-1-yl]methanone
PubChem CID145470587
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name[1-[(3-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-1-pyridin-2-ylbut-1-enyl]piperidin-1-yl]methanone
SMILESCC/C=C(/c1ccccn1)C1CCN(C(=O)C2CCN(Cc3ccncc3N)CC2)CC1
InChIInChI=1S/C26H35N5O/c1-2-5-23(25-6-3-4-12-29-25)20-10-16-31(17-11-20)26(32)21-8-14-30(15-9-21)19-22-7-13-28-18-24(22)27/h3-7,12-13,18,20-21H,2,8-11,14-17,19,27H2,1H3/b23-5+
InChIKeyMFDYQRDLJUKOGT-MUDSWDHVSA-N
XLogP4.00
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-1-pyridin-2-ylbut-1-enyl]piperidin-1-yl]methanone?
The IUPAC name of [1-[(3-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-1-pyridin-2-ylbut-1-enyl]piperidin-1-yl]methanone (CID 145470587) is [1-[(3-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-1-pyridin-2-ylbut-1-enyl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(3-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-1-pyridin-2-ylbut-1-enyl]piperidin-1-yl]methanone?
The canonical SMILES for [1-[(3-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-1-pyridin-2-ylbut-1-enyl]piperidin-1-yl]methanone is CC/C=C(/c1ccccn1)C1CCN(C(=O)C2CCN(Cc3ccncc3N)CC2)CC1.
What is the InChIKey of [1-[(3-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-1-pyridin-2-ylbut-1-enyl]piperidin-1-yl]methanone?
The InChIKey is MFDYQRDLJUKOGT-MUDSWDHVSA-N. The full InChI is InChI=1S/C26H35N5O/c1-2-5-23(25-6-3-4-12-29-25)20-10-16-31(17-11-20)26(32)21-8-14-30(15-9-21)19-22-7-13-28-18-24(22)27/h3-7,12-13,18,20-21H,2,8-11,14-17,19,27H2,1H3/b23-5+.
What are the key properties of [1-[(3-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-1-pyridin-2-ylbut-1-enyl]piperidin-1-yl]methanone?
[1-[(3-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-1-pyridin-2-ylbut-1-enyl]piperidin-1-yl]methanone has a molecular weight of 433.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-1-pyridin-2-ylbut-1-enyl]piperidin-1-yl]methanone is sourced from PubChem (CID 145470587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).