1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one

C35H40N2O2 — CID 58356733

IUPAC1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one
SMILESCc1ccc(C#Cc2cccc(CN3CCC(Oc4cccc(C(=O)CCCN5CCCC5)c4)CC3)c2)cc1
InChIInChI=1S/C35H40N2O2/c1-28-12-14-29(15-13-28)16-17-30-7-4-8-31(25-30)27-37-23-18-33(19-24-37)39-34-10-5-9-32(26-34)35(38)11-6-22-36-20-2-3-21-36/h4-5,7-10,12-15,25-26,33H,2-3,6,11,18-24,27H2,1H3
InChIKeyDOAFWDKBNJPTFW-UHFFFAOYSA-N
MW520.72 g/mol
LogP6.50
Rot. Bonds9

About 1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one

1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one (PubChem CID 58356733) has the molecular formula C35H40N2O2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one
PubChem CID58356733
Molecular FormulaC35H40N2O2
Molecular Weight520.72 g/mol
Exact Mass520.31
IUPAC Name1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one
SMILESCc1ccc(C#Cc2cccc(CN3CCC(Oc4cccc(C(=O)CCCN5CCCC5)c4)CC3)c2)cc1
InChIInChI=1S/C35H40N2O2/c1-28-12-14-29(15-13-28)16-17-30-7-4-8-31(25-30)27-37-23-18-33(19-24-37)39-34-10-5-9-32(26-34)35(38)11-6-22-36-20-2-3-21-36/h4-5,7-10,12-15,25-26,33H,2-3,6,11,18-24,27H2,1H3
InChIKeyDOAFWDKBNJPTFW-UHFFFAOYSA-N
XLogP6.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one
CID 58356680
4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one
CID 58356684
N-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide
CID 71170949
1-(3-cyclopropyloxyphenyl)-2-(4-methylphenyl)sulfanylethanone
CID 114521180
1-(3-cyclopropyloxyphenyl)-4-phenylbutan-1-one
CID 105134475
3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile
CID 111102144
3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride
CID 18621036
[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 24792029
[4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-(4-methylphenyl)methanone
CID 26340438
1-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-3-phenylpropan-1-one
CID 158871162
1-(3-methoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 46743519
4-(4-phenoxypiperidin-1-yl)butanoic acid
CID 119134907

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one (CID 58356733) is 1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one is Cc1ccc(C#Cc2cccc(CN3CCC(Oc4cccc(C(=O)CCCN5CCCC5)c4)CC3)c2)cc1.
What is the InChIKey of 1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one?
The InChIKey is DOAFWDKBNJPTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O2/c1-28-12-14-29(15-13-28)16-17-30-7-4-8-31(25-30)27-37-23-18-33(19-24-37)39-34-10-5-9-32(26-34)35(38)11-6-22-36-20-2-3-21-36/h4-5,7-10,12-15,25-26,33H,2-3,6,11,18-24,27H2,1H3.
What are the key properties of 1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one?
1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one has a molecular weight of 520.72 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 58356733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).