(5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid

C18H22N2O7 — CID 174241886

IUPAC(5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid
SMILESCOc1ccc(CN2CC(OC)[C@@]3(C[C@@H](C(=O)O)N(C(=O)O)C3)C2=O)cc1
InChIInChI=1S/C18H22N2O7/c1-26-12-5-3-11(4-6-12)8-19-9-14(27-2)18(16(19)23)7-13(15(21)22)20(10-18)17(24)25/h3-6,13-14H,7-10H2,1-2H3,(H,21,22)(H,24,25)/t13-,14?,18-/m0/s1
InChIKeyBIXZMYQTWAIQNL-LWINWCPBSA-N
MW378.38 g/mol
LogP0.88
Rot. Bonds5

About (5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid

(5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid (PubChem CID 174241886) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is (5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid.

Molecular Properties

Compound Name(5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid
PubChem CID174241886
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name(5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid
SMILESCOc1ccc(CN2CC(OC)[C@@]3(C[C@@H](C(=O)O)N(C(=O)O)C3)C2=O)cc1
InChIInChI=1S/C18H22N2O7/c1-26-12-5-3-11(4-6-12)8-19-9-14(27-2)18(16(19)23)7-13(15(21)22)20(10-18)17(24)25/h3-6,13-14H,7-10H2,1-2H3,(H,21,22)(H,24,25)/t13-,14?,18-/m0/s1
InChIKeyBIXZMYQTWAIQNL-LWINWCPBSA-N
XLogP0.88
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 171733043
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 96663913
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid
CID 118903320
tert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 155893093
5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-1,3-oxazolidin-2-one
CID 115064763
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen
CID 145304270
1-[(4-methoxyphenyl)methyl]-3-methyl-6-oxopiperidine-3-carboxylic acid
CID 129101345
(2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 132555225
(1R,5R,6S,7S)-3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 100935785
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid?
The IUPAC name of (5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid (CID 174241886) is (5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid.
What is the SMILES notation for (5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid?
The canonical SMILES for (5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid is COc1ccc(CN2CC(OC)[C@@]3(C[C@@H](C(=O)O)N(C(=O)O)C3)C2=O)cc1.
What is the InChIKey of (5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid?
The InChIKey is BIXZMYQTWAIQNL-LWINWCPBSA-N. The full InChI is InChI=1S/C18H22N2O7/c1-26-12-5-3-11(4-6-12)8-19-9-14(27-2)18(16(19)23)7-13(15(21)22)20(10-18)17(24)25/h3-6,13-14H,7-10H2,1-2H3,(H,21,22)(H,24,25)/t13-,14?,18-/m0/s1.
What are the key properties of (5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid?
(5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid is sourced from PubChem (CID 174241886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).