3-[(3R)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C26H32N4O2 — CID 31134575

IUPAC3-[(3R)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CC[C@H]1CCCN(Cc2cc3ccccc3o2)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H32N4O2/c31-26(30-16-14-29(15-17-30)25-9-3-4-12-27-25)11-10-21-6-5-13-28(19-21)20-23-18-22-7-1-2-8-24(22)32-23/h1-4,7-9,12,18,21H,5-6,10-11,13-17,19-20H2/t21-/m1/s1
InChIKeyZHNUZHYAWMWNFD-OAQYLSRUSA-N
MW432.57 g/mol
LogP4.17
Rot. Bonds6

About 3-[(3R)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-[(3R)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 31134575) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-[(3R)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(3R)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID31134575
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name3-[(3R)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CC[C@H]1CCCN(Cc2cc3ccccc3o2)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H32N4O2/c31-26(30-16-14-29(15-17-30)25-9-3-4-12-27-25)11-10-21-6-5-13-28(19-21)20-23-18-22-7-1-2-8-24(22)32-23/h1-4,7-9,12,18,21H,5-6,10-11,13-17,19-20H2/t21-/m1/s1
InChIKeyZHNUZHYAWMWNFD-OAQYLSRUSA-N
XLogP4.17
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[(3R)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 31134575) is 3-[(3R)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(3R)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[(3R)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is O=C(CC[C@H]1CCCN(Cc2cc3ccccc3o2)C1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-[(3R)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is ZHNUZHYAWMWNFD-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32N4O2/c31-26(30-16-14-29(15-17-30)25-9-3-4-12-27-25)11-10-21-6-5-13-28(19-21)20-23-18-22-7-1-2-8-24(22)32-23/h1-4,7-9,12,18,21H,5-6,10-11,13-17,19-20H2/t21-/m1/s1.
What are the key properties of 3-[(3R)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-[(3R)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 432.57 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 31134575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).