[3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

C22H29ClN2O7 — CID 58428093

IUPAC[3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)ccc(Cl)c2C)C(=O)N(OCOC)C12CCN(OC)CC2
InChIInChI=1S/C22H29ClN2O7/c1-6-30-21(27)32-19-18(17-14(2)7-8-16(23)15(17)3)20(26)25(31-13-28-4)22(19)9-11-24(29-5)12-10-22/h7-8H,6,9-13H2,1-5H3
InChIKeyCIMHBDPTDYXPOP-UHFFFAOYSA-N
MW468.93 g/mol
LogP3.61
Rot. Bonds7

About [3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

[3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 58428093) has the molecular formula C22H29ClN2O7 and a molecular weight of 468.93 g/mol. Its IUPAC name is [3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID58428093
Molecular FormulaC22H29ClN2O7
Molecular Weight468.93 g/mol
Exact Mass468.17
IUPAC Name[3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)ccc(Cl)c2C)C(=O)N(OCOC)C12CCN(OC)CC2
InChIInChI=1S/C22H29ClN2O7/c1-6-30-21(27)32-19-18(17-14(2)7-8-16(23)15(17)3)20(26)25(31-13-28-4)22(19)9-11-24(29-5)12-10-22/h7-8H,6,9-13H2,1-5H3
InChIKeyCIMHBDPTDYXPOP-UHFFFAOYSA-N
XLogP3.61
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.93
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 58428093) is [3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(C)ccc(Cl)c2C)C(=O)N(OCOC)C12CCN(OC)CC2.
What is the InChIKey of [3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is CIMHBDPTDYXPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O7/c1-6-30-21(27)32-19-18(17-14(2)7-8-16(23)15(17)3)20(26)25(31-13-28-4)22(19)9-11-24(29-5)12-10-22/h7-8H,6,9-13H2,1-5H3.
What are the key properties of [3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 468.93 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 58428093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).