1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid

C31H39N3O4 — CID 118897655

IUPAC1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid
SMILESCCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4C)=NO3)C2)cc(C2CC2)c1-c1ccccc1C
InChIInChI=1S/C31H39N3O4/c1-4-37-27-15-22(14-26(23-9-10-23)29(27)25-8-6-5-7-20(25)2)17-33-18-31(19-33)16-28(32-38-31)34-12-11-24(30(35)36)13-21(34)3/h5-8,14-15,21,23-24H,4,9-13,16-19H2,1-3H3,(H,35,36)
InChIKeyHKMNSJOQNYXUEO-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.41
Rot. Bonds7

About 1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid

1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 118897655) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is 1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid
PubChem CID118897655
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Name1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid
SMILESCCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4C)=NO3)C2)cc(C2CC2)c1-c1ccccc1C
InChIInChI=1S/C31H39N3O4/c1-4-37-27-15-22(14-26(23-9-10-23)29(27)25-8-6-5-7-20(25)2)17-33-18-31(19-33)16-28(32-38-31)34-12-11-24(30(35)36)13-21(34)3/h5-8,14-15,21,23-24H,4,9-13,16-19H2,1-3H3,(H,35,36)
InChIKeyHKMNSJOQNYXUEO-UHFFFAOYSA-N
XLogP5.41
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[(3-cyclopropyl-5-ethoxy-4-phenylphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118897616
ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate
CID 118897913
ethyl 1-[2-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118898166
1-[2-[[3,5-diethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118897711
ethyl 1-[2-[[5-cyclopropyl-2-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate
CID 118897976
1-[2-[[3,5-diethoxy-4-(4-methoxyphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118897605
1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118897879
1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118897587
ethyl 1-[2-[[5-cyclopropyl-4-(2,6-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118897871
ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118897699
1-[2-[[3,5-diethoxy-4-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118897787
1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118898078

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid (CID 118897655) is 1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid is CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4C)=NO3)C2)cc(C2CC2)c1-c1ccccc1C.
What is the InChIKey of 1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is HKMNSJOQNYXUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-4-37-27-15-22(14-26(23-9-10-23)29(27)25-8-6-5-7-20(25)2)17-33-18-31(19-33)16-28(32-38-31)34-12-11-24(30(35)36)13-21(34)3/h5-8,14-15,21,23-24H,4,9-13,16-19H2,1-3H3,(H,35,36).
What are the key properties of 1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid?
1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 517.67 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 118897655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).