2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone

C29H39N3O2 — CID 118754156

IUPAC2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc(N2CCC(N3CCC(C(O)c4ccccc4)CC3)CC2)cc1)N1CCCC1
InChIInChI=1S/C29H39N3O2/c33-28(32-16-4-5-17-32)22-23-8-10-26(11-9-23)31-20-14-27(15-21-31)30-18-12-25(13-19-30)29(34)24-6-2-1-3-7-24/h1-3,6-11,25,27,29,34H,4-5,12-22H2
InChIKeyJEDSIOVBEJLZER-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.27
Rot. Bonds6

About 2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone

2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone (PubChem CID 118754156) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
PubChem CID118754156
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC Name2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc(N2CCC(N3CCC(C(O)c4ccccc4)CC3)CC2)cc1)N1CCCC1
InChIInChI=1S/C29H39N3O2/c33-28(32-16-4-5-17-32)22-23-8-10-26(11-9-23)31-20-14-27(15-21-31)30-18-12-25(13-19-30)29(34)24-6-2-1-3-7-24/h1-3,6-11,25,27,29,34H,4-5,12-22H2
InChIKeyJEDSIOVBEJLZER-UHFFFAOYSA-N
XLogP4.27
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
oxalic acid;2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 2912760
2-(2,6-dichlorophenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 55589570
2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
CID 26339597
2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
CID 45169754
2-cyclopentyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 110883117
3-hydroxy-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 142479909
2-ethoxy-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 95763117
2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone
CID 119891341
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 134023907
2-(4-aminophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 119842927
2-(4-fluorophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868488

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone (CID 118754156) is 2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone is O=C(Cc1ccc(N2CCC(N3CCC(C(O)c4ccccc4)CC3)CC2)cc1)N1CCCC1.
What is the InChIKey of 2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is JEDSIOVBEJLZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2/c33-28(32-16-4-5-17-32)22-23-8-10-26(11-9-23)31-20-14-27(15-21-31)30-18-12-25(13-19-30)29(34)24-6-2-1-3-7-24/h1-3,6-11,25,27,29,34H,4-5,12-22H2.
What are the key properties of 2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 461.65 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 118754156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).