3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one

C28H37N3O2 — CID 125462444

IUPAC3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCC2(CC1)C[C@@H](N1CCN(c3ccccc3)CC1)CCO2
InChIInChI=1S/C28H37N3O2/c32-27(12-11-24-7-3-1-4-8-24)31-16-14-28(15-17-31)23-26(13-22-33-28)30-20-18-29(19-21-30)25-9-5-2-6-10-25/h1-10,26H,11-23H2/t26-/m0/s1
InChIKeyWWQMETZCGUPINT-SANMLTNESA-N
MW447.62 g/mol
LogP3.98
Rot. Bonds5

About 3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one

3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one (PubChem CID 125462444) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
PubChem CID125462444
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCC2(CC1)C[C@@H](N1CCN(c3ccccc3)CC1)CCO2
InChIInChI=1S/C28H37N3O2/c32-27(12-11-24-7-3-1-4-8-24)31-16-14-28(15-17-31)23-26(13-22-33-28)30-20-18-29(19-21-30)25-9-5-2-6-10-25/h1-10,26H,11-23H2/t26-/m0/s1
InChIKeyWWQMETZCGUPINT-SANMLTNESA-N
XLogP3.98
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-1-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 125462353
cyclopropyl-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125462234
1-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-pyridin-3-ylethanone
CID 125462418
oxan-4-yl-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125462293
N-tert-butyl-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91924297
(3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125462402
(4-methoxyphenyl)-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125462226
(6-methyl-3-pyridinyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 164640193
N-(2-phenylethyl)-4-pyrrolidin-1-yl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91908254
1-(4-cyclopropylpiperazin-1-yl)-3-phenylpropan-1-one
CID 110708530
3-cyclopentyl-1-(4-morpholin-4-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 91919085
(4S)-4-[4-(2-methylpropyl)piperazin-1-yl]-N-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 125462369

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one (CID 125462444) is 3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one is O=C(CCc1ccccc1)N1CCC2(CC1)C[C@@H](N1CCN(c3ccccc3)CC1)CCO2.
What is the InChIKey of 3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one?
The InChIKey is WWQMETZCGUPINT-SANMLTNESA-N. The full InChI is InChI=1S/C28H37N3O2/c32-27(12-11-24-7-3-1-4-8-24)31-16-14-28(15-17-31)23-26(13-22-33-28)30-20-18-29(19-21-30)25-9-5-2-6-10-25/h1-10,26H,11-23H2/t26-/m0/s1.
What are the key properties of 3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one?
3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one has a molecular weight of 447.62 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one is sourced from PubChem (CID 125462444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).