2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone

C27H41N3O2 — CID 91919408

IUPAC2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CC1CCOC2(CCN(C3CCN(Cc4ccccc4)CC3)CC2)C1)N1CCCC1
InChIInChI=1S/C27H41N3O2/c31-26(30-13-4-5-14-30)20-24-10-19-32-27(21-24)11-17-29(18-12-27)25-8-15-28(16-9-25)22-23-6-2-1-3-7-23/h1-3,6-7,24-25H,4-5,8-22H2
InChIKeyPOTIOWCICSTUJI-UHFFFAOYSA-N
MW439.64 g/mol
LogP3.92
Rot. Bonds5

About 2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone

2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 91919408) has the molecular formula C27H41N3O2 and a molecular weight of 439.64 g/mol. Its IUPAC name is 2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID91919408
Molecular FormulaC27H41N3O2
Molecular Weight439.64 g/mol
Exact Mass439.32
IUPAC Name2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CC1CCOC2(CCN(C3CCN(Cc4ccccc4)CC3)CC2)C1)N1CCCC1
InChIInChI=1S/C27H41N3O2/c31-26(30-13-4-5-14-30)20-24-10-19-32-27(21-24)11-17-29(18-12-27)25-8-15-28(16-9-25)22-23-6-2-1-3-7-23/h1-3,6-7,24-25H,4-5,8-22H2
InChIKeyPOTIOWCICSTUJI-UHFFFAOYSA-N
XLogP3.92
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone
CID 91919407
2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone
CID 91919403
N-(2-phenylethyl)-4-pyrrolidin-1-yl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91908254
2-phenyl-1-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 125462353
2-(1-benzylpiperidin-4-yl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 125170778
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 125462444
1-[4-(4-acetylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-cyclopentylethanone
CID 91924298
4-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]morpholine;oxalic acid
CID 17369370
1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid
CID 90483423
azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone
CID 45192001
azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid
CID 90483690

Frequently Asked Questions

What is the IUPAC name of 2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone (CID 91919408) is 2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone is O=C(CC1CCOC2(CCN(C3CCN(Cc4ccccc4)CC3)CC2)C1)N1CCCC1.
What is the InChIKey of 2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is POTIOWCICSTUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O2/c31-26(30-13-4-5-14-30)20-24-10-19-32-27(21-24)11-17-29(18-12-27)25-8-15-28(16-9-25)22-23-6-2-1-3-7-23/h1-3,6-7,24-25H,4-5,8-22H2.
What are the key properties of 2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone?
2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 439.64 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 91919408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).