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

C30H39F3N4O4 — CID 129110966

IUPAC1-[2-[[3-cyclopropyl-1-ethyl-4-(2,2,2-trifluoroethoxy)indol-6-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-ethyl-4-methylpiperidine-4-carboxylic acid
SMILESCCC1CC(C)(C(=O)O)CCN1C1=NOC2(C1)CN(Cc1cc(OCC(F)(F)F)c3c(C4CC4)cn(CC)c3c1)C2
InChIInChI=1S/C30H39F3N4O4/c1-4-21-12-28(3,27(38)39)8-9-37(21)25-13-29(41-34-25)16-35(17-29)14-19-10-23-26(24(11-19)40-18-30(31,32)33)22(20-6-7-20)15-36(23)5-2/h10-11,15,20-21H,4-9,12-14,16-18H2,1-3H3,(H,38,39)
InChIKeyZLFYBWFQEPPHLU-UHFFFAOYSA-N
MW576.66 g/mol
LogP5.73
Rot. Bonds8

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

1-[2-[[3-cyclopropyl-1-ethyl-4-(2,2,2-trifluoroethoxy)indol-6-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-ethyl-4-methylpiperidine-4-carboxylic acid (PubChem CID 129110966) has the molecular formula C30H39F3N4O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is 1-[2-[[3-cyclopropyl-1-ethyl-4-(2,2,2-trifluoroethoxy)indol-6-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-ethyl-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-cyclopropyl-1-ethyl-4-(2,2,2-trifluoroethoxy)indol-6-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-ethyl-4-methylpiperidine-4-carboxylic acid
PubChem CID129110966
Molecular FormulaC30H39F3N4O4
Molecular Weight576.66 g/mol
Exact Mass576.29
IUPAC Name1-[2-[[3-cyclopropyl-1-ethyl-4-(2,2,2-trifluoroethoxy)indol-6-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-ethyl-4-methylpiperidine-4-carboxylic acid
SMILESCCC1CC(C)(C(=O)O)CCN1C1=NOC2(C1)CN(Cc1cc(OCC(F)(F)F)c3c(C4CC4)cn(CC)c3c1)C2
InChIInChI=1S/C30H39F3N4O4/c1-4-21-12-28(3,27(38)39)8-9-37(21)25-13-29(41-34-25)16-35(17-29)14-19-10-23-26(24(11-19)40-18-30(31,32)33)22(20-6-7-20)15-36(23)5-2/h10-11,15,20-21H,4-9,12-14,16-18H2,1-3H3,(H,38,39)
InChIKeyZLFYBWFQEPPHLU-UHFFFAOYSA-N
XLogP5.73
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

1-[2-[[3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118897663
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
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-[[3,5-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
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
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-[[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
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-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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-cyclopropyl-1-ethyl-4-(2,2,2-trifluoroethoxy)indol-6-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-ethyl-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[3-cyclopropyl-1-ethyl-4-(2,2,2-trifluoroethoxy)indol-6-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-ethyl-4-methylpiperidine-4-carboxylic acid (CID 129110966) is 1-[2-[[3-cyclopropyl-1-ethyl-4-(2,2,2-trifluoroethoxy)indol-6-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-ethyl-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-cyclopropyl-1-ethyl-4-(2,2,2-trifluoroethoxy)indol-6-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-ethyl-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[3-cyclopropyl-1-ethyl-4-(2,2,2-trifluoroethoxy)indol-6-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-ethyl-4-methylpiperidine-4-carboxylic acid is CCC1CC(C)(C(=O)O)CCN1C1=NOC2(C1)CN(Cc1cc(OCC(F)(F)F)c3c(C4CC4)cn(CC)c3c1)C2.
What is the InChIKey of 1-[2-[[3-cyclopropyl-1-ethyl-4-(2,2,2-trifluoroethoxy)indol-6-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-ethyl-4-methylpiperidine-4-carboxylic acid?
The InChIKey is ZLFYBWFQEPPHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N4O4/c1-4-21-12-28(3,27(38)39)8-9-37(21)25-13-29(41-34-25)16-35(17-29)14-19-10-23-26(24(11-19)40-18-30(31,32)33)22(20-6-7-20)15-36(23)5-2/h10-11,15,20-21H,4-9,12-14,16-18H2,1-3H3,(H,38,39).
What are the key properties of 1-[2-[[3-cyclopropyl-1-ethyl-4-(2,2,2-trifluoroethoxy)indol-6-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-ethyl-4-methylpiperidine-4-carboxylic acid?
1-[2-[[3-cyclopropyl-1-ethyl-4-(2,2,2-trifluoroethoxy)indol-6-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-ethyl-4-methylpiperidine-4-carboxylic acid has a molecular weight of 576.66 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-cyclopropyl-1-ethyl-4-(2,2,2-trifluoroethoxy)indol-6-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-ethyl-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 129110966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).