[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate

C38H35N9O2 — CID 10168432

IUPAC[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate
SMILESO=C(OCc1nc2ccccc2n1Cc1nc2ccccc2[nH]1)C1CCCN(Cc2nc3ccccc3n2Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C38H35N9O2/c48-38(49-24-37-44-31-16-6-8-18-33(31)47(37)22-35-41-28-13-3-4-14-29(28)42-35)25-10-9-19-45(20-25)23-36-43-30-15-5-7-17-32(30)46(36)21-34-39-26-11-1-2-12-27(26)40-34/h1-8,11-18,25H,9-10,19-24H2,(H,39,40)(H,41,42)
InChIKeyZJAQFVSUEGZYKY-UHFFFAOYSA-N
MW649.76 g/mol
LogP6.19
Rot. Bonds9

About [1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate

[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate (PubChem CID 10168432) has the molecular formula C38H35N9O2 and a molecular weight of 649.76 g/mol. Its IUPAC name is [1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate
PubChem CID10168432
Molecular FormulaC38H35N9O2
Molecular Weight649.76 g/mol
Exact Mass649.29
IUPAC Name[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate
SMILESO=C(OCc1nc2ccccc2n1Cc1nc2ccccc2[nH]1)C1CCCN(Cc2nc3ccccc3n2Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C38H35N9O2/c48-38(49-24-37-44-31-16-6-8-18-33(31)47(37)22-35-41-28-13-3-4-14-29(28)42-35)25-10-9-19-45(20-25)23-36-43-30-15-5-7-17-32(30)46(36)21-34-39-26-11-1-2-12-27(26)40-34/h1-8,11-18,25H,9-10,19-24H2,(H,39,40)(H,41,42)
InChIKeyZJAQFVSUEGZYKY-UHFFFAOYSA-N
XLogP6.19
TPSA122.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.76
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate with MolForge

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Related Compounds

1-(1H-benzimidazol-2-ylmethyl)-2-(methoxymethyl)benzimidazole
CID 50878272
(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 124804980
2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole
CID 93242524
(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 124805025
[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 124820717
(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 124831148
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
ethyl (3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidine-3-carboxylate
CID 40512693
1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 22181904
[(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30853529
(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 124831327
[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124913693

Frequently Asked Questions

What is the IUPAC name of [1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of [1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate (CID 10168432) is [1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for [1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for [1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate is O=C(OCc1nc2ccccc2n1Cc1nc2ccccc2[nH]1)C1CCCN(Cc2nc3ccccc3n2Cc2nc3ccccc3[nH]2)C1.
What is the InChIKey of [1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate?
The InChIKey is ZJAQFVSUEGZYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N9O2/c48-38(49-24-37-44-31-16-6-8-18-33(31)47(37)22-35-41-28-13-3-4-14-29(28)42-35)25-10-9-19-45(20-25)23-36-43-30-15-5-7-17-32(30)46(36)21-34-39-26-11-1-2-12-27(26)40-34/h1-8,11-18,25H,9-10,19-24H2,(H,39,40)(H,41,42).
What are the key properties of [1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate?
[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate has a molecular weight of 649.76 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 10168432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).