4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide

C31H30N6O — CID 10278765

IUPAC4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1
InChIInChI=1S/C31H30N6O/c38-31(34-19-25-9-3-4-17-32-25)24-15-13-22(14-16-24)20-37(21-29-35-26-10-1-2-11-27(26)36-29)28-12-5-7-23-8-6-18-33-30(23)28/h1-4,6,8-11,13-18,28H,5,7,12,19-21H2,(H,34,38)(H,35,36)
InChIKeyPBTDDZBKDCDKDS-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.36
Rot. Bonds8

About 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide

4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 10278765) has the molecular formula C31H30N6O and a molecular weight of 502.62 g/mol. Its IUPAC name is 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID10278765
Molecular FormulaC31H30N6O
Molecular Weight502.62 g/mol
Exact Mass502.25
IUPAC Name4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1
InChIInChI=1S/C31H30N6O/c38-31(34-19-25-9-3-4-17-32-25)24-15-13-22(14-16-24)20-37(21-29-35-26-10-1-2-11-27(26)36-29)28-12-5-7-23-8-6-18-33-30(23)28/h1-4,6,8-11,13-18,28H,5,7,12,19-21H2,(H,34,38)(H,35,36)
InChIKeyPBTDDZBKDCDKDS-UHFFFAOYSA-N
XLogP5.36
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide (CID 10278765) is 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide is O=C(NCc1ccccn1)c1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1.
What is the InChIKey of 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is PBTDDZBKDCDKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O/c38-31(34-19-25-9-3-4-17-32-25)24-15-13-22(14-16-24)20-37(21-29-35-26-10-1-2-11-27(26)36-29)28-12-5-7-23-8-6-18-33-30(23)28/h1-4,6,8-11,13-18,28H,5,7,12,19-21H2,(H,34,38)(H,35,36).
What are the key properties of 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide?
4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 502.62 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 10278765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).