N,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel

C39H54N4NiO6-4 — CID 156749438

IUPACN,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel
SMILES[CH2-]CN(C[CH2-])C[CH2-].[CH2-]COCCNC(=O)c1ccc(N2CC3(CCN(Cc4cc(C5CC5)c(C(=O)OC)cc4OCC)CC3)CC2=O)cc1.[Ni]
InChIInChI=1S/C33H42N3O6.C6H12N.Ni/c1-4-41-17-14-34-31(38)24-8-10-26(11-9-24)36-22-33(20-30(36)37)12-15-35(16-13-33)21-25-18-27(23-6-7-23)28(32(39)40-3)19-29(25)42-5-2;1-4-7(5-2)6-3;/h8-11,18-19,23H,1,4-7,12-17,20-22H2,2-3H3,(H,34,38);1-6H2;/q-1;-3;
InChIKeyAFACVPOMKCOJJN-UHFFFAOYSA-N
MW733.58 g/mol
LogP5.14
Rot. Bonds15

About N,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel

N,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel (PubChem CID 156749438) has the molecular formula C39H54N4NiO6-4 and a molecular weight of 733.58 g/mol. Its IUPAC name is N,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel.

Molecular Properties

Compound NameN,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel
PubChem CID156749438
Molecular FormulaC39H54N4NiO6-4
Molecular Weight733.58 g/mol
Exact Mass732.34
IUPAC NameN,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel
SMILES[CH2-]CN(C[CH2-])C[CH2-].[CH2-]COCCNC(=O)c1ccc(N2CC3(CCN(Cc4cc(C5CC5)c(C(=O)OC)cc4OCC)CC3)CC2=O)cc1.[Ni]
InChIInChI=1S/C33H42N3O6.C6H12N.Ni/c1-4-41-17-14-34-31(38)24-8-10-26(11-9-24)36-22-33(20-30(36)37)12-15-35(16-13-33)21-25-18-27(23-6-7-23)28(32(39)40-3)19-29(25)42-5-2;1-4-7(5-2)6-3;/h8-11,18-19,23H,1,4-7,12-17,20-22H2,2-3H3,(H,34,38);1-6H2;/q-1;-3;
InChIKeyAFACVPOMKCOJJN-UHFFFAOYSA-N
XLogP5.14
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel with MolForge

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Related Compounds

methyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate
CID 156749437
methyl 2-cyclopropyl-5-ethoxy-4-[[3-[4-(4-formamidobutyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate
CID 167353274
4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
CID 158909141
methyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate
CID 159822101
ethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate
CID 118897932
5-[8-[[3,5-diethoxy-4-(4-methylphenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carboxylic acid;6-[8-[[3,5-diethoxy-4-(4-methylphenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carboxylic acid;4-[8-[[3-ethoxy-4-(3-fluoro-5-methyl-2-pyridinyl)-5-methylphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;methane
CID 160924995
1-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 30137372
methyl 6-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]pyridine-3-carboxylate
CID 24855171
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 55747231
4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid
CID 168966382
4-ethoxy-N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971041
4-(2-oxopiperidin-1-yl)-N-(2-phenoxyethyl)benzamide
CID 32934030

Frequently Asked Questions

What is the IUPAC name of N,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel?
The IUPAC name of N,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel (CID 156749438) is N,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel.
What is the SMILES notation for N,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel?
The canonical SMILES for N,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel is [CH2-]CN(C[CH2-])C[CH2-].[CH2-]COCCNC(=O)c1ccc(N2CC3(CCN(Cc4cc(C5CC5)c(C(=O)OC)cc4OCC)CC3)CC2=O)cc1.[Ni].
What is the InChIKey of N,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel?
The InChIKey is AFACVPOMKCOJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N3O6.C6H12N.Ni/c1-4-41-17-14-34-31(38)24-8-10-26(11-9-24)36-22-33(20-30(36)37)12-15-35(16-13-33)21-25-18-27(23-6-7-23)28(32(39)40-3)19-29(25)42-5-2;1-4-7(5-2)6-3;/h8-11,18-19,23H,1,4-7,12-17,20-22H2,2-3H3,(H,34,38);1-6H2;/q-1;-3;.
What are the key properties of N,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel?
N,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel has a molecular weight of 733.58 g/mol, XLogP of 5.14, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel is sourced from PubChem (CID 156749438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).