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

C26H30N4O3 — CID 45220072

IUPAC3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCC1CCCN(C(=O)c2cc3ccccc3o2)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H30N4O3/c31-25(29-16-14-28(15-17-29)24-9-3-4-12-27-24)11-10-20-6-5-13-30(19-20)26(32)23-18-21-7-1-2-8-22(21)33-23/h1-4,7-9,12,18,20H,5-6,10-11,13-17,19H2
InChIKeyFMYMBZZSXUMVHF-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.81
Rot. Bonds5

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

3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 45220072) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID45220072
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCC1CCCN(C(=O)c2cc3ccccc3o2)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H30N4O3/c31-25(29-16-14-28(15-17-29)24-9-3-4-12-27-24)11-10-20-6-5-13-30(19-20)26(32)23-18-21-7-1-2-8-22(21)33-23/h1-4,7-9,12,18,20H,5-6,10-11,13-17,19H2
InChIKeyFMYMBZZSXUMVHF-UHFFFAOYSA-N
XLogP3.81
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

3-(1-acetylpiperidin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 72912225
3-[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 25308182
3-[1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 24817468
3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 24817474
3-[1-(2,3-dimethylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 24818863
3-[(3S)-1-(imidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 26396024
1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one
CID 126436917
3-[(3R)-1-(1H-indazole-3-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 42291079
3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 25365297
3-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 97283542
3-[1-(2-hydroxyethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 72923350
3-[(3R)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 26408155

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 45220072) is 3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCC1CCCN(C(=O)c2cc3ccccc3o2)C1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is FMYMBZZSXUMVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c31-25(29-16-14-28(15-17-29)24-9-3-4-12-27-24)11-10-20-6-5-13-30(19-20)26(32)23-18-21-7-1-2-8-22(21)33-23/h1-4,7-9,12,18,20H,5-6,10-11,13-17,19H2.
What are the key properties of 3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 446.55 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 45220072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).