2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone

C23H35N3O2 — CID 26339597

IUPAC2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
SMILESCO[C@@H]1CCCN(C2CCN(c3ccc(CC(=O)N4CCCC4)cc3)CC2)C1
InChIInChI=1S/C23H35N3O2/c1-28-22-5-4-14-26(18-22)21-10-15-24(16-11-21)20-8-6-19(7-9-20)17-23(27)25-12-2-3-13-25/h6-9,21-22H,2-5,10-18H2,1H3/t22-/m1/s1
InChIKeyHJHIIJXJUOGPEP-JOCHJYFZSA-N
MW385.55 g/mol
LogP2.93
Rot. Bonds5

About 2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone

2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone (PubChem CID 26339597) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
PubChem CID26339597
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
SMILESCO[C@@H]1CCCN(C2CCN(c3ccc(CC(=O)N4CCCC4)cc3)CC2)C1
InChIInChI=1S/C23H35N3O2/c1-28-22-5-4-14-26(18-22)21-10-15-24(16-11-21)20-8-6-19(7-9-20)17-23(27)25-12-2-3-13-25/h6-9,21-22H,2-5,10-18H2,1H3/t22-/m1/s1
InChIKeyHJHIIJXJUOGPEP-JOCHJYFZSA-N
XLogP2.93
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.93
H-Bond Donors ≤ 50
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

3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 42455315
2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone
CID 119891341
2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
CID 118754156
2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
CID 45169754
oxalic acid;2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 2912760
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
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
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
2-(4-acetamidophenyl)-N-[4-(3-methoxypiperidin-1-yl)phenyl]acetamide
CID 121141569
methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919538
(3S)-N-cyclopropyl-1-[1-[2-(4-hydroxyphenyl)acetyl]piperidin-4-yl]piperidine-3-carboxamide
CID 95552645

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone (CID 26339597) is 2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone is CO[C@@H]1CCCN(C2CCN(c3ccc(CC(=O)N4CCCC4)cc3)CC2)C1.
What is the InChIKey of 2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is HJHIIJXJUOGPEP-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-28-22-5-4-14-26(18-22)21-10-15-24(16-11-21)20-8-6-19(7-9-20)17-23(27)25-12-2-3-13-25/h6-9,21-22H,2-5,10-18H2,1H3/t22-/m1/s1.
What are the key properties of 2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 385.55 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 26339597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).