tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate

C29H39N5O2 — CID 69247568

IUPACtert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCN(Cc1nc2ccccc2n1CC1CCCN(C(=O)OC(C)(C)C)C1)C1CCCc2cccnc21
InChIInChI=1S/C29H39N5O2/c1-29(2,3)36-28(35)33-17-9-10-21(18-33)19-34-24-14-6-5-13-23(24)31-26(34)20-32(4)25-15-7-11-22-12-8-16-30-27(22)25/h5-6,8,12-14,16,21,25H,7,9-11,15,17-20H2,1-4H3
InChIKeyPWFHHDTZOOYHEH-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.59
Rot. Bonds5

About tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 69247568) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID69247568
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Nametert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCN(Cc1nc2ccccc2n1CC1CCCN(C(=O)OC(C)(C)C)C1)C1CCCc2cccnc21
InChIInChI=1S/C29H39N5O2/c1-29(2,3)36-28(35)33-17-9-10-21(18-33)19-34-24-14-6-5-13-23(24)31-26(34)20-32(4)25-15-7-11-22-12-8-16-30-27(22)25/h5-6,8,12-14,16,21,25H,7,9-11,15,17-20H2,1-4H3
InChIKeyPWFHHDTZOOYHEH-UHFFFAOYSA-N
XLogP5.59
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate
CID 86619798
N-methyl-N-[[1-[[(3S)-1-methylpiperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 140525984
N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 140525963
tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid
CID 69248597
[3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid
CID 68868580
tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 86619793
tert-butyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97172222
tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97171142
N-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 71106334
N-methyl-N-[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11661361
N-[[1-(5-aminopentyl)benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 45484547
2,2,2-trifluoro-N-[3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]acetamide
CID 45484535

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate (CID 69247568) is tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate is CN(Cc1nc2ccccc2n1CC1CCCN(C(=O)OC(C)(C)C)C1)C1CCCc2cccnc21.
What is the InChIKey of tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is PWFHHDTZOOYHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-29(2,3)36-28(35)33-17-9-10-21(18-33)19-34-24-14-6-5-13-23(24)31-26(34)20-32(4)25-15-7-11-22-12-8-16-30-27(22)25/h5-6,8,12-14,16,21,25H,7,9-11,15,17-20H2,1-4H3.
What are the key properties of tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 489.66 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 69247568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).