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

C27H29N5O2 — CID 20725629

IUPACmethyl 5-(aminomethyl)-2-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate
SMILESCOC(=O)c1cc(CN)ccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C27H29N5O2/c1-34-27(33)21-14-18(15-28)11-12-20(21)16-32(17-25-30-22-8-2-3-9-23(22)31-25)24-10-4-6-19-7-5-13-29-26(19)24/h2-3,5,7-9,11-14,24H,4,6,10,15-17,28H2,1H3,(H,30,31)
InChIKeyAZAMHHGSEZSKTE-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.28
Rot. Bonds7

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

methyl 5-(aminomethyl)-2-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate (PubChem CID 20725629) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-2-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-2-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate
PubChem CID20725629
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Namemethyl 5-(aminomethyl)-2-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate
SMILESCOC(=O)c1cc(CN)ccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C27H29N5O2/c1-34-27(33)21-14-18(15-28)11-12-20(21)16-32(17-25-30-22-8-2-3-9-23(22)31-25)24-10-4-6-19-7-5-13-29-26(19)24/h2-3,5,7-9,11-14,24H,4,6,10,15-17,28H2,1H3,(H,30,31)
InChIKeyAZAMHHGSEZSKTE-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 5-(aminomethyl)-2-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-2-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate?
The IUPAC name of methyl 5-(aminomethyl)-2-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate (CID 20725629) is methyl 5-(aminomethyl)-2-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 5-(aminomethyl)-2-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 5-(aminomethyl)-2-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate is COC(=O)c1cc(CN)ccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.
What is the InChIKey of methyl 5-(aminomethyl)-2-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate?
The InChIKey is AZAMHHGSEZSKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-34-27(33)21-14-18(15-28)11-12-20(21)16-32(17-25-30-22-8-2-3-9-23(22)31-25)24-10-4-6-19-7-5-13-29-26(19)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 5-(aminomethyl)-2-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate?
methyl 5-(aminomethyl)-2-[[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 5-(aminomethyl)-2-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate is sourced from PubChem (CID 20725629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).