benzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate

C30H36N4O4 — CID 166077297

IUPACbenzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CC3(CCN(CC4CCN(C(=O)OCc5ccccc5)CC4)CC3)C2)cc1C#N
InChIInChI=1S/C30H36N4O4/c1-37-28(35)27-8-7-26(17-25(27)18-31)34-21-30(22-34)11-15-32(16-12-30)19-23-9-13-33(14-10-23)29(36)38-20-24-5-3-2-4-6-24/h2-8,17,23H,9-16,19-22H2,1H3
InChIKeyRNSDSPZZXLDVSO-UHFFFAOYSA-N
MW516.64 g/mol
LogP4.30
Rot. Bonds6

About benzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate

benzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate (PubChem CID 166077297) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is benzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
PubChem CID166077297
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Namebenzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CC3(CCN(CC4CCN(C(=O)OCc5ccccc5)CC4)CC3)C2)cc1C#N
InChIInChI=1S/C30H36N4O4/c1-37-28(35)27-8-7-26(17-25(27)18-31)34-21-30(22-34)11-15-32(16-12-30)19-23-9-13-33(14-10-23)29(36)38-20-24-5-3-2-4-6-24/h2-8,17,23H,9-16,19-22H2,1H3
InChIKeyRNSDSPZZXLDVSO-UHFFFAOYSA-N
XLogP4.30
TPSA86.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
CID 166077984
benzyl 4-[(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]piperidine-1-carboxylate
CID 118534996
benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate
CID 176896645
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate
CID 171083204
benzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate
CID 129188995
benzyl 2-(pyrrolidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;hydrochloride
CID 166150825
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177199474
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761023
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate (CID 166077297) is benzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate is COC(=O)c1ccc(N2CC3(CCN(CC4CCN(C(=O)OCc5ccccc5)CC4)CC3)C2)cc1C#N.
What is the InChIKey of benzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate?
The InChIKey is RNSDSPZZXLDVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-37-28(35)27-8-7-26(17-25(27)18-31)34-21-30(22-34)11-15-32(16-12-30)19-23-9-13-33(14-10-23)29(36)38-20-24-5-3-2-4-6-24/h2-8,17,23H,9-16,19-22H2,1H3.
What are the key properties of benzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate?
benzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166077297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).