methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride

C25H31ClN2O4 — CID 126744804

IUPACmethyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CCN2CCC3(CC2)CN(c2ccccc2)C(=O)C(C)O3)cc1.Cl
InChIInChI=1S/C25H30N2O4.ClH/c1-19-23(28)27(22-6-4-3-5-7-22)18-25(31-19)13-16-26(17-14-25)15-12-20-8-10-21(11-9-20)24(29)30-2;/h3-11,19H,12-18H2,1-2H3;1H
InChIKeyXMMAZLJCFCBIBS-UHFFFAOYSA-N
MW458.99 g/mol
LogP3.72
Rot. Bonds5

About methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride

methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride (PubChem CID 126744804) has the molecular formula C25H31ClN2O4 and a molecular weight of 458.99 g/mol. Its IUPAC name is methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride
PubChem CID126744804
Molecular FormulaC25H31ClN2O4
Molecular Weight458.99 g/mol
Exact Mass458.20
IUPAC Namemethyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CCN2CCC3(CC2)CN(c2ccccc2)C(=O)C(C)O3)cc1.Cl
InChIInChI=1S/C25H30N2O4.ClH/c1-19-23(28)27(22-6-4-3-5-7-22)18-25(31-19)13-16-26(17-14-25)15-12-20-8-10-21(11-9-20)24(29)30-2;/h3-11,19H,12-18H2,1-2H3;1H
InChIKeyXMMAZLJCFCBIBS-UHFFFAOYSA-N
XLogP3.72
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride with MolForge

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Related Compounds

2-methyl-9-[2-(4-methylphenyl)ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155632216
9-[2-(3-fluorophenyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562440
3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride
CID 126744903
2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 144971251
2-methyl-4,9-bis(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562325
2-(hydroxymethyl)-4-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562362
4-(2-chlorophenyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567608
9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
CID 126744952
9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 129026773
(2R)-9-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567602
2-methyl-4-phenyl-9-(2-pyridin-3-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567665
2-methyl-4-phenyl-9-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562605

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride (CID 126744804) is methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride is COC(=O)c1ccc(CCN2CCC3(CC2)CN(c2ccccc2)C(=O)C(C)O3)cc1.Cl.
What is the InChIKey of methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride?
The InChIKey is XMMAZLJCFCBIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4.ClH/c1-19-23(28)27(22-6-4-3-5-7-22)18-25(31-19)13-16-26(17-14-25)15-12-20-8-10-21(11-9-20)24(29)30-2;/h3-11,19H,12-18H2,1-2H3;1H.
What are the key properties of methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride?
methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride has a molecular weight of 458.99 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride is sourced from PubChem (CID 126744804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).