tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate

C27H36N6O2 — CID 45484548

IUPACtert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate
SMILESCN(Cc1nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C27H36N6O2/c1-27(2,3)35-26(34)33-16-14-32(15-17-33)22-12-6-10-20-25(22)30-23(29-20)18-31(4)21-11-5-8-19-9-7-13-28-24(19)21/h6-7,9-10,12-13,21H,5,8,11,14-18H2,1-4H3,(H,29,30)
InChIKeyKRQWAUZUMZKUFF-UHFFFAOYSA-N
MW476.63 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate (PubChem CID 45484548) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate
PubChem CID45484548
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC Nametert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate
SMILESCN(Cc1nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C27H36N6O2/c1-27(2,3)35-26(34)33-16-14-32(15-17-33)22-12-6-10-20-25(22)30-23(29-20)18-31(4)21-11-5-8-19-9-7-13-28-24(19)21/h6-7,9-10,12-13,21H,5,8,11,14-18H2,1-4H3,(H,29,30)
InChIKeyKRQWAUZUMZKUFF-UHFFFAOYSA-N
XLogP4.52
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11545594
(8S)-N-ethyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11675794
2-amino-N-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]acetamide
CID 59665976
[2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 69229740
tert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate
CID 59666040
N-methyl-N-[[4-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11545596
tert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate
CID 69230273
N-methyl-N-[[4-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11524227
tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 69247568
N-(1H-benzimidazol-2-ylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
CID 11634094
2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(3-morpholin-4-ylpropyl)-1H-benzimidazole-4-carboxamide
CID 11554442
tert-butyl (3R)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-thiomorpholin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146398904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate (CID 45484548) is tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate is CN(Cc1nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2[nH]1)C1CCCc2cccnc21.
What is the InChIKey of tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate?
The InChIKey is KRQWAUZUMZKUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-27(2,3)35-26(34)33-16-14-32(15-17-33)22-12-6-10-20-25(22)30-23(29-20)18-31(4)21-11-5-8-19-9-7-13-28-24(19)21/h6-7,9-10,12-13,21H,5,8,11,14-18H2,1-4H3,(H,29,30).
What are the key properties of tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate has a molecular weight of 476.63 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45484548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).