benzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate

C26H36N4O3 — CID 77439339

IUPACbenzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(CC1CC(OCCCN)CN1C(=O)OCc1ccccc1)C1CCCc2cccnc21
InChIInChI=1S/C26H36N4O3/c1-29(24-12-5-10-21-11-6-14-28-25(21)24)17-22-16-23(32-15-7-13-27)18-30(22)26(31)33-19-20-8-3-2-4-9-20/h2-4,6,8-9,11,14,22-24H,5,7,10,12-13,15-19,27H2,1H3
InChIKeyRJOTZDLDLYFCOB-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.54
Rot. Bonds9

About benzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate

benzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 77439339) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is benzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID77439339
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Namebenzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(CC1CC(OCCCN)CN1C(=O)OCc1ccccc1)C1CCCc2cccnc21
InChIInChI=1S/C26H36N4O3/c1-29(24-12-5-10-21-11-6-14-28-25(21)24)17-22-16-23(32-15-7-13-27)18-30(22)26(31)33-19-20-8-3-2-4-9-20/h2-4,6,8-9,11,14,22-24H,5,7,10,12-13,15-19,27H2,1H3
InChIKeyRJOTZDLDLYFCOB-UHFFFAOYSA-N
XLogP3.54
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate
CID 59176433
5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 135313781
8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 155767247
tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153453199
4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate
CID 155767233
benzyl N-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]carbamate
CID 71067143
benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate
CID 25419301
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
N-[[1-(5-aminopentyl)benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 45484547
benzyl 2-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564283
benzyl (2S)-2-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564793
benzyl 2-[[(2-aminoacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564799

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 77439339) is benzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate is CN(CC1CC(OCCCN)CN1C(=O)OCc1ccccc1)C1CCCc2cccnc21.
What is the InChIKey of benzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is RJOTZDLDLYFCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-29(24-12-5-10-21-11-6-14-28-25(21)24)17-22-16-23(32-15-7-13-27)18-30(22)26(31)33-19-20-8-3-2-4-9-20/h2-4,6,8-9,11,14,22-24H,5,7,10,12-13,15-19,27H2,1H3.
What are the key properties of benzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate?
benzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-aminopropoxy)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 77439339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).