3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

C29H33N5O3 — CID 67177475

IUPAC3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
SMILESCCC(C1CN(C(=O)O)CCC1n1c(=O)[nH]c2ccccc21)N(Cc1ccccc1)Cc1ccccn1
InChIInChI=1S/C29H33N5O3/c1-2-25(33(18-21-10-4-3-5-11-21)19-22-12-8-9-16-30-22)23-20-32(29(36)37)17-15-26(23)34-27-14-7-6-13-24(27)31-28(34)35/h3-14,16,23,25-26H,2,15,17-20H2,1H3,(H,31,35)(H,36,37)
InChIKeyLMMMYHHXYIUKSY-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.75
Rot. Bonds8

About 3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 67177475) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
PubChem CID67177475
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
SMILESCCC(C1CN(C(=O)O)CCC1n1c(=O)[nH]c2ccccc21)N(Cc1ccccc1)Cc1ccccn1
InChIInChI=1S/C29H33N5O3/c1-2-25(33(18-21-10-4-3-5-11-21)19-22-12-8-9-16-30-22)23-20-32(29(36)37)17-15-26(23)34-27-14-7-6-13-24(27)31-28(34)35/h3-14,16,23,25-26H,2,15,17-20H2,1H3,(H,31,35)(H,36,37)
InChIKeyLMMMYHHXYIUKSY-UHFFFAOYSA-N
XLogP4.75
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (CID 67177475) is 3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is CCC(C1CN(C(=O)O)CCC1n1c(=O)[nH]c2ccccc21)N(Cc1ccccc1)Cc1ccccn1.
What is the InChIKey of 3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The InChIKey is LMMMYHHXYIUKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-2-25(33(18-21-10-4-3-5-11-21)19-22-12-8-9-16-30-22)23-20-32(29(36)37)17-15-26(23)34-27-14-7-6-13-24(27)31-28(34)35/h3-14,16,23,25-26H,2,15,17-20H2,1H3,(H,31,35)(H,36,37).
What are the key properties of 3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 499.62 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[benzyl(pyridin-2-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67177475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).