[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate

C40H42N6O2 — CID 90644544

IUPAC[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate
SMILESO=C(OC[C@H](C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C40H42N6O2/c47-39(32-21-25-44(26-22-32)40-43-33-15-7-9-17-35(33)45(40)27-29-11-3-1-4-12-29)48-28-37(30-19-23-41-24-20-30)46-36-18-10-8-16-34(36)42-38(46)31-13-5-2-6-14-31/h1-18,30,32,37,41H,19-28H2/t37-/m1/s1
InChIKeyWDALFJYWTFDSRP-DIPNUNPCSA-N
MW638.82 g/mol
LogP7.10
Rot. Bonds9

About [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate

[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate (PubChem CID 90644544) has the molecular formula C40H42N6O2 and a molecular weight of 638.82 g/mol. Its IUPAC name is [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate
PubChem CID90644544
Molecular FormulaC40H42N6O2
Molecular Weight638.82 g/mol
Exact Mass638.34
IUPAC Name[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate
SMILESO=C(OC[C@H](C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C40H42N6O2/c47-39(32-21-25-44(26-22-32)40-43-33-15-7-9-17-35(33)45(40)27-29-11-3-1-4-12-29)48-28-37(30-19-23-41-24-20-30)46-36-18-10-8-16-34(36)42-38(46)31-13-5-2-6-14-31/h1-18,30,32,37,41H,19-28H2/t37-/m1/s1
InChIKeyWDALFJYWTFDSRP-DIPNUNPCSA-N
XLogP7.10
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.82
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate (CID 90644544) is [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate is O=C(OC[C@H](C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1.
What is the InChIKey of [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate?
The InChIKey is WDALFJYWTFDSRP-DIPNUNPCSA-N. The full InChI is InChI=1S/C40H42N6O2/c47-39(32-21-25-44(26-22-32)40-43-33-15-7-9-17-35(33)45(40)27-29-11-3-1-4-12-29)48-28-37(30-19-23-41-24-20-30)46-36-18-10-8-16-34(36)42-38(46)31-13-5-2-6-14-31/h1-18,30,32,37,41H,19-28H2/t37-/m1/s1.
What are the key properties of [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate?
[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate has a molecular weight of 638.82 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-(1-benzylbenzimidazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 90644544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).