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

C34H37N3OS — CID 22961076

IUPAC4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-pyridin-2-ylbutan-1-one
SMILESO=C(C1CCN(Cc2ccccc2)CC1)C(CCN1CC=C(c2cccc3ccsc23)CC1)c1ccccn1
InChIInChI=1S/C34H37N3OS/c38-33(28-14-21-37(22-15-28)25-26-7-2-1-3-8-26)31(32-11-4-5-18-35-32)16-23-36-19-12-27(13-20-36)30-10-6-9-29-17-24-39-34(29)30/h1-12,17-18,24,28,31H,13-16,19-23,25H2
InChIKeyAWOOWTKMDJPKDU-UHFFFAOYSA-N
MW535.76 g/mol
LogP7.04
Rot. Bonds9

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

4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-pyridin-2-ylbutan-1-one (PubChem CID 22961076) has the molecular formula C34H37N3OS and a molecular weight of 535.76 g/mol. Its IUPAC name is 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-pyridin-2-ylbutan-1-one
PubChem CID22961076
Molecular FormulaC34H37N3OS
Molecular Weight535.76 g/mol
Exact Mass535.27
IUPAC Name4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-pyridin-2-ylbutan-1-one
SMILESO=C(C1CCN(Cc2ccccc2)CC1)C(CCN1CC=C(c2cccc3ccsc23)CC1)c1ccccn1
InChIInChI=1S/C34H37N3OS/c38-33(28-14-21-37(22-15-28)25-26-7-2-1-3-8-26)31(32-11-4-5-18-35-32)16-23-36-19-12-27(13-20-36)30-10-6-9-29-17-24-39-34(29)30/h1-12,17-18,24,28,31H,13-16,19-23,25H2
InChIKeyAWOOWTKMDJPKDU-UHFFFAOYSA-N
XLogP7.04
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.76
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-pyridin-2-ylbutan-1-one?
The IUPAC name of 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-pyridin-2-ylbutan-1-one (CID 22961076) is 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-pyridin-2-ylbutan-1-one?
The canonical SMILES for 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-pyridin-2-ylbutan-1-one is O=C(C1CCN(Cc2ccccc2)CC1)C(CCN1CC=C(c2cccc3ccsc23)CC1)c1ccccn1.
What is the InChIKey of 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-pyridin-2-ylbutan-1-one?
The InChIKey is AWOOWTKMDJPKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3OS/c38-33(28-14-21-37(22-15-28)25-26-7-2-1-3-8-26)31(32-11-4-5-18-35-32)16-23-36-19-12-27(13-20-36)30-10-6-9-29-17-24-39-34(29)30/h1-12,17-18,24,28,31H,13-16,19-23,25H2.
What are the key properties of 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-pyridin-2-ylbutan-1-one?
4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-pyridin-2-ylbutan-1-one has a molecular weight of 535.76 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 22961076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).