methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate

C27H29N5O2 — CID 20725627

IUPACmethyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c(CN)c1
InChIInChI=1S/C27H29N5O2/c1-34-27(33)19-11-12-20(21(14-19)15-28)16-32(17-25-30-22-8-2-3-9-23(22)31-25)24-10-4-6-18-7-5-13-29-26(18)24/h2-3,5,7-9,11-14,24H,4,6,10,15-17,28H2,1H3,(H,30,31)
InChIKeyHDKXIWYHUZPVLC-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.28
Rot. Bonds7

About methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate

methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate (PubChem CID 20725627) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate
PubChem CID20725627
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Namemethyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c(CN)c1
InChIInChI=1S/C27H29N5O2/c1-34-27(33)19-11-12-20(21(14-19)15-28)16-32(17-25-30-22-8-2-3-9-23(22)31-25)24-10-4-6-18-7-5-13-29-26(18)24/h2-3,5,7-9,11-14,24H,4,6,10,15-17,28H2,1H3,(H,30,31)
InChIKeyHDKXIWYHUZPVLC-UHFFFAOYSA-N
XLogP4.28
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[(ethylcarbamoyl)amino]-5-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxylate
CID 9840840
Pomisartan
CID 3050407
Methyl 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]-benzoate
CID 10133915
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10550254
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4,7-dicarboxylic acid dimethyl ester
CID 10672429
4-((((1H-benzo[d]imidazole-2-yl)methyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-3-(aminomethyl)benzoic acid
CID 21984997
3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide
CID 21985015
[3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methanol
CID 21985074
N-[[2-(aminomethyl)-4-(methoxymethyl)phenyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 21985109
methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395485
methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395486
methyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76900625

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate?
The IUPAC name of methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate (CID 20725627) is methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate is COC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c(CN)c1.
What is the InChIKey of methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate?
The InChIKey is HDKXIWYHUZPVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-34-27(33)19-11-12-20(21(14-19)15-28)16-32(17-25-30-22-8-2-3-9-23(22)31-25)24-10-4-6-18-7-5-13-29-26(18)24/h2-3,5,7-9,11-14,24H,4,6,10,15-17,28H2,1H3,(H,30,31).
What are the key properties of methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate?
methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate has a molecular weight of 455.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate is sourced from PubChem (CID 20725627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).