4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)butan-1-one;oxalic acid

C38H42N2O6S — CID 161256722

IUPAC4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)butan-1-one;oxalic acid
SMILESCOc1ccccc1C(CCN1CC=C(c2cccc3ccsc23)CC1)C(=O)C1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C36H40N2O2S.C2H2O4/c1-40-34-13-6-5-11-32(34)33(35(39)29-16-22-38(23-17-29)26-27-8-3-2-4-9-27)18-24-37-20-14-28(15-21-37)31-12-7-10-30-19-25-41-36(30)31;3-1(4)2(5)6/h2-14,19,25,29,33H,15-18,20-24,26H2,1H3;(H,3,4)(H,5,6)
InChIKeyZBLMPOCNPCRVCM-UHFFFAOYSA-N
MW654.83 g/mol
LogP6.81
Rot. Bonds10

About 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)butan-1-one;oxalic acid

4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)butan-1-one;oxalic acid (PubChem CID 161256722) has the molecular formula C38H42N2O6S and a molecular weight of 654.83 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-(2-methoxyphenyl)butan-1-one;oxalic acid.

Molecular Properties

Compound Name4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)butan-1-one;oxalic acid
PubChem CID161256722
Molecular FormulaC38H42N2O6S
Molecular Weight654.83 g/mol
Exact Mass654.28
IUPAC Name4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)butan-1-one;oxalic acid
SMILESCOc1ccccc1C(CCN1CC=C(c2cccc3ccsc23)CC1)C(=O)C1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C36H40N2O2S.C2H2O4/c1-40-34-13-6-5-11-32(34)33(35(39)29-16-22-38(23-17-29)26-27-8-3-2-4-9-27)18-24-37-20-14-28(15-21-37)31-12-7-10-30-19-25-41-36(30)31;3-1(4)2(5)6/h2-14,19,25,29,33H,15-18,20-24,26H2,1H3;(H,3,4)(H,5,6)
InChIKeyZBLMPOCNPCRVCM-UHFFFAOYSA-N
XLogP6.81
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.83
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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
4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one
CID 22961092
4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one
CID 12020269
4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methoxy-1,2-diphenylbutan-1-one;oxalic acid
CID 162312986
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;oxalic acid
CID 162321923
(NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine
CID 59915415
(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one;dihydrochloride
CID 67694658
(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one
CID 57118187
1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 24761997
N-benzyl-1-[(4-methoxyphenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 2910855
1-[(1-benzylindol-2-yl)methyl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 50807953
2-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethoxyinden-1-one;hydrochloride
CID 68721228

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-(2-methoxyphenyl)butan-1-one;oxalic acid?
The IUPAC name of 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)butan-1-one;oxalic acid (CID 161256722) is 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)butan-1-one;oxalic acid.
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-(2-methoxyphenyl)butan-1-one;oxalic acid?
The canonical SMILES for 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)butan-1-one;oxalic acid is COc1ccccc1C(CCN1CC=C(c2cccc3ccsc23)CC1)C(=O)C1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)butan-1-one;oxalic acid?
The InChIKey is ZBLMPOCNPCRVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O2S.C2H2O4/c1-40-34-13-6-5-11-32(34)33(35(39)29-16-22-38(23-17-29)26-27-8-3-2-4-9-27)18-24-37-20-14-28(15-21-37)31-12-7-10-30-19-25-41-36(30)31;3-1(4)2(5)6/h2-14,19,25,29,33H,15-18,20-24,26H2,1H3;(H,3,4)(H,5,6).
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-(2-methoxyphenyl)butan-1-one;oxalic acid?
4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)butan-1-one;oxalic acid has a molecular weight of 654.83 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-methoxyphenyl)butan-1-one;oxalic acid is sourced from PubChem (CID 161256722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).