1-[4-[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]piperidin-1-yl]cyclooctane-1-carboxylic acid

C26H39N5O2 — CID 53322246

IUPAC1-[4-[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]piperidin-1-yl]cyclooctane-1-carboxylic acid
SMILESCN1CCN(c2nc3ccccc3n2C2CCN(C3(C(=O)O)CCCCCCC3)CC2)CC1
InChIInChI=1S/C26H39N5O2/c1-28-17-19-29(20-18-28)25-27-22-9-5-6-10-23(22)31(25)21-11-15-30(16-12-21)26(24(32)33)13-7-3-2-4-8-14-26/h5-6,9-10,21H,2-4,7-8,11-20H2,1H3,(H,32,33)
InChIKeyCHBDXTWCDXXNIV-UHFFFAOYSA-N
MW453.63 g/mol
LogP3.99
Rot. Bonds4

About 1-[4-[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]piperidin-1-yl]cyclooctane-1-carboxylic acid

1-[4-[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]piperidin-1-yl]cyclooctane-1-carboxylic acid (PubChem CID 53322246) has the molecular formula C26H39N5O2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 1-[4-[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]piperidin-1-yl]cyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]piperidin-1-yl]cyclooctane-1-carboxylic acid
PubChem CID53322246
Molecular FormulaC26H39N5O2
Molecular Weight453.63 g/mol
Exact Mass453.31
IUPAC Name1-[4-[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]piperidin-1-yl]cyclooctane-1-carboxylic acid
SMILESCN1CCN(c2nc3ccccc3n2C2CCN(C3(C(=O)O)CCCCCCC3)CC2)CC1
InChIInChI=1S/C26H39N5O2/c1-28-17-19-29(20-18-28)25-27-22-9-5-6-10-23(22)31(25)21-11-15-30(16-12-21)26(24(32)33)13-7-3-2-4-8-14-26/h5-6,9-10,21H,2-4,7-8,11-20H2,1H3,(H,32,33)
InChIKeyCHBDXTWCDXXNIV-UHFFFAOYSA-N
XLogP3.99
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]piperidin-1-yl]cyclooctane-1-carboxylic acid?
The IUPAC name of 1-[4-[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]piperidin-1-yl]cyclooctane-1-carboxylic acid (CID 53322246) is 1-[4-[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]piperidin-1-yl]cyclooctane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]piperidin-1-yl]cyclooctane-1-carboxylic acid?
The canonical SMILES for 1-[4-[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]piperidin-1-yl]cyclooctane-1-carboxylic acid is CN1CCN(c2nc3ccccc3n2C2CCN(C3(C(=O)O)CCCCCCC3)CC2)CC1.
What is the InChIKey of 1-[4-[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]piperidin-1-yl]cyclooctane-1-carboxylic acid?
The InChIKey is CHBDXTWCDXXNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O2/c1-28-17-19-29(20-18-28)25-27-22-9-5-6-10-23(22)31(25)21-11-15-30(16-12-21)26(24(32)33)13-7-3-2-4-8-14-26/h5-6,9-10,21H,2-4,7-8,11-20H2,1H3,(H,32,33).
What are the key properties of 1-[4-[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]piperidin-1-yl]cyclooctane-1-carboxylic acid?
1-[4-[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]piperidin-1-yl]cyclooctane-1-carboxylic acid has a molecular weight of 453.63 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]piperidin-1-yl]cyclooctane-1-carboxylic acid is sourced from PubChem (CID 53322246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).