1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one

C34H36FN3O2 — CID 22961018

IUPAC1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one
SMILESO=C(C1CCN(Cc2ccccc2)CC1)C(CCN1CC=C(c2ccc(F)c3ccoc23)CC1)c1ccccn1
InChIInChI=1S/C34H36FN3O2/c35-31-10-9-28(34-29(31)16-23-40-34)26-11-18-37(19-12-26)22-15-30(32-8-4-5-17-36-32)33(39)27-13-20-38(21-14-27)24-25-6-2-1-3-7-25/h1-11,16-17,23,27,30H,12-15,18-22,24H2
InChIKeyMSJQABLFGKYQRU-UHFFFAOYSA-N
MW537.68 g/mol
LogP6.71
Rot. Bonds9

About 1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one

1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one (PubChem CID 22961018) has the molecular formula C34H36FN3O2 and a molecular weight of 537.68 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one
PubChem CID22961018
Molecular FormulaC34H36FN3O2
Molecular Weight537.68 g/mol
Exact Mass537.28
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one
SMILESO=C(C1CCN(Cc2ccccc2)CC1)C(CCN1CC=C(c2ccc(F)c3ccoc23)CC1)c1ccccn1
InChIInChI=1S/C34H36FN3O2/c35-31-10-9-28(34-29(31)16-23-40-34)26-11-18-37(19-12-26)22-15-30(32-8-4-5-17-36-32)33(39)27-13-20-38(21-14-27)24-25-6-2-1-3-7-25/h1-11,16-17,23,27,30H,12-15,18-22,24H2
InChIKeyMSJQABLFGKYQRU-UHFFFAOYSA-N
XLogP6.71
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one with MolForge

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Related Compounds

4-{[6-(2-{2-[(2R)-methylpyrrolidinyl]ethyl}-1-benzofuran-5-yl)-3-pyridinyl]carbonyl}morpholine
CID 44374493
(-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benzofuran-2-yl]-ethyl}-amine
CID 44247935
3-(Benzofuran-2-ylmethylene)anabaseine
CID 10338609
8-{4-[2-(1-Benzofuran-3-yl)ethyl]-1-piperazinyl}-6-fluoroquinoline
CID 11383270
4-[(6-{2-[2-(4-Methyl-1-piperidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274462
4-[(6-{2-[2-(1-Piperidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274469
4-{[6-(2-{2-[1-Azepanyl]ethyl}-1-benzofuran-5-yl)-3-pyridinyl]carbonyl}morpholine
CID 22274472
4-[(6-{2-[2-(1-Pyrrolidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274481
4-[(6-{2-[2-(4-Morpholinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274699
Benzofuran-3-yl(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone
CID 42606573
(6-{2-[2-((2R,5R)-2,5-Dimethyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 44374695
(6-{2-[2-((2R,6S)-2,6-Dimethyl-piperidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 44374769

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one (CID 22961018) is 1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one is O=C(C1CCN(Cc2ccccc2)CC1)C(CCN1CC=C(c2ccc(F)c3ccoc23)CC1)c1ccccn1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one?
The InChIKey is MSJQABLFGKYQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN3O2/c35-31-10-9-28(34-29(31)16-23-40-34)26-11-18-37(19-12-26)22-15-30(32-8-4-5-17-36-32)33(39)27-13-20-38(21-14-27)24-25-6-2-1-3-7-25/h1-11,16-17,23,27,30H,12-15,18-22,24H2.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one?
1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one has a molecular weight of 537.68 g/mol, XLogP of 6.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 22961018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).