methyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate

C22H28N2O5 — CID 146097214

IUPACmethyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NOC2(CCN(C(=O)C3(c4ccc(C)c(C)c4)CCOCC3)C2)C1
InChIInChI=1S/C22H28N2O5/c1-15-4-5-17(12-16(15)2)22(7-10-28-11-8-22)20(26)24-9-6-21(14-24)13-18(23-29-21)19(25)27-3/h4-5,12H,6-11,13-14H2,1-3H3
InChIKeyRDAMCKGOONHTNZ-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.27
Rot. Bonds3

About methyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate

methyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 146097214) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID146097214
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namemethyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NOC2(CCN(C(=O)C3(c4ccc(C)c(C)c4)CCOCC3)C2)C1
InChIInChI=1S/C22H28N2O5/c1-15-4-5-17(12-16(15)2)22(7-10-28-11-8-22)20(26)24-9-6-21(14-24)13-18(23-29-21)19(25)27-3/h4-5,12H,6-11,13-14H2,1-3H3
InChIKeyRDAMCKGOONHTNZ-UHFFFAOYSA-N
XLogP2.27
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate 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

methyl 9-(3-formyl-4-hydroxybenzoyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxylate
CID 167875070
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-methoxy-4-methylphenyl)cyclopropyl]methanone;hydrochloride
CID 120805528
5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
CID 138058226
1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256385
7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 110149486
(5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 124979077
(5R)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 124979078
(5R)-2-[4-(3-methylphenyl)oxane-4-carbonyl]-9-phenyl-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 124970717
methyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate
CID 75455479
(5R)-9-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)oxane-4-carbonyl]-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 129454830
methyl 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate;hydrochloride
CID 75412059
[4-(3-fluorophenyl)oxan-4-yl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97077235

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of methyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate (CID 146097214) is methyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for methyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for methyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate is COC(=O)C1=NOC2(CCN(C(=O)C3(c4ccc(C)c(C)c4)CCOCC3)C2)C1.
What is the InChIKey of methyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is RDAMCKGOONHTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-15-4-5-17(12-16(15)2)22(7-10-28-11-8-22)20(26)24-9-6-21(14-24)13-18(23-29-21)19(25)27-3/h4-5,12H,6-11,13-14H2,1-3H3.
What are the key properties of methyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate?
methyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 146097214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).