8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-(4-methylsulfonylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C28H37N3O5S — CID 15980653

IUPAC8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-(4-methylsulfonylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(N2CCC3(CC2)CN(c2ccc(S(C)(=O)=O)cc2)C(=O)O3)cc1
InChIInChI=1S/C28H37N3O5S/c1-22-5-3-16-29(22)17-4-20-35-25-10-6-23(7-11-25)30-18-14-28(15-19-30)21-31(27(32)36-28)24-8-12-26(13-9-24)37(2,33)34/h6-13,22H,3-5,14-21H2,1-2H3/t22-/m1/s1
InChIKeyIETCTMHLYGNBNM-JOCHJYFZSA-N
MW527.69 g/mol
LogP4.34
Rot. Bonds8

About 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-(4-methylsulfonylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-(4-methylsulfonylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 15980653) has the molecular formula C28H37N3O5S and a molecular weight of 527.69 g/mol. Its IUPAC name is 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-(4-methylsulfonylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-(4-methylsulfonylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID15980653
Molecular FormulaC28H37N3O5S
Molecular Weight527.69 g/mol
Exact Mass527.25
IUPAC Name8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-(4-methylsulfonylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(N2CCC3(CC2)CN(c2ccc(S(C)(=O)=O)cc2)C(=O)O3)cc1
InChIInChI=1S/C28H37N3O5S/c1-22-5-3-16-29(22)17-4-20-35-25-10-6-23(7-11-25)30-18-14-28(15-19-30)21-31(27(32)36-28)24-8-12-26(13-9-24)37(2,33)34/h6-13,22H,3-5,14-21H2,1-2H3/t22-/m1/s1
InChIKeyIETCTMHLYGNBNM-JOCHJYFZSA-N
XLogP4.34
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66783441
4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 15980404
5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile
CID 66783254
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
CID 124565502
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
3-(5-fluoro-2-pyridinyl)-8-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 15979790
(4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one
CID 16662850
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
1-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]-4-propylpyrrolidin-2-one
CID 69107152
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
(5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
CID 16662783
1-[1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]pyrrolidin-2-one
CID 59541716

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-(4-methylsulfonylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-(4-methylsulfonylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 15980653) is 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-(4-methylsulfonylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-(4-methylsulfonylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-(4-methylsulfonylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is C[C@@H]1CCCN1CCCOc1ccc(N2CCC3(CC2)CN(c2ccc(S(C)(=O)=O)cc2)C(=O)O3)cc1.
What is the InChIKey of 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-(4-methylsulfonylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is IETCTMHLYGNBNM-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H37N3O5S/c1-22-5-3-16-29(22)17-4-20-35-25-10-6-23(7-11-25)30-18-14-28(15-19-30)21-31(27(32)36-28)24-8-12-26(13-9-24)37(2,33)34/h6-13,22H,3-5,14-21H2,1-2H3/t22-/m1/s1.
What are the key properties of 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-(4-methylsulfonylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-(4-methylsulfonylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 527.69 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-(4-methylsulfonylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 15980653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).