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

C39H41N7O2 — CID 73292571

IUPAC[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 4-(1-benzylbenzimidazol-2-yl)piperazine-1-carboxylate
SMILESO=C(OCC(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)N1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C39H41N7O2/c47-39(44-25-23-43(24-26-44)38-42-32-15-7-9-17-34(32)45(38)27-29-11-3-1-4-12-29)48-28-36(30-19-21-40-22-20-30)46-35-18-10-8-16-33(35)41-37(46)31-13-5-2-6-14-31/h1-18,30,36,40H,19-28H2
InChIKeyNWVNPWZUKXKBRN-UHFFFAOYSA-N
MW639.80 g/mol
LogP6.60
Rot. Bonds8

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

[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 4-(1-benzylbenzimidazol-2-yl)piperazine-1-carboxylate (PubChem CID 73292571) has the molecular formula C39H41N7O2 and a molecular weight of 639.80 g/mol. Its IUPAC name is [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 4-(1-benzylbenzimidazol-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 4-(1-benzylbenzimidazol-2-yl)piperazine-1-carboxylate
PubChem CID73292571
Molecular FormulaC39H41N7O2
Molecular Weight639.80 g/mol
Exact Mass639.33
IUPAC Name[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 4-(1-benzylbenzimidazol-2-yl)piperazine-1-carboxylate
SMILESO=C(OCC(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)N1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C39H41N7O2/c47-39(44-25-23-43(24-26-44)38-42-32-15-7-9-17-34(32)45(38)27-29-11-3-1-4-12-29)48-28-36(30-19-21-40-22-20-30)46-35-18-10-8-16-33(35)41-37(46)31-13-5-2-6-14-31/h1-18,30,36,40H,19-28H2
InChIKeyNWVNPWZUKXKBRN-UHFFFAOYSA-N
XLogP6.60
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 4-(1-benzylbenzimidazol-2-yl)piperazine-1-carboxylate?
The IUPAC name of [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 4-(1-benzylbenzimidazol-2-yl)piperazine-1-carboxylate (CID 73292571) is [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 4-(1-benzylbenzimidazol-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 4-(1-benzylbenzimidazol-2-yl)piperazine-1-carboxylate?
The canonical SMILES for [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 4-(1-benzylbenzimidazol-2-yl)piperazine-1-carboxylate is O=C(OCC(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)N1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1.
What is the InChIKey of [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 4-(1-benzylbenzimidazol-2-yl)piperazine-1-carboxylate?
The InChIKey is NWVNPWZUKXKBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N7O2/c47-39(44-25-23-43(24-26-44)38-42-32-15-7-9-17-34(32)45(38)27-29-11-3-1-4-12-29)48-28-36(30-19-21-40-22-20-30)46-35-18-10-8-16-33(35)41-37(46)31-13-5-2-6-14-31/h1-18,30,36,40H,19-28H2.
What are the key properties of [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 4-(1-benzylbenzimidazol-2-yl)piperazine-1-carboxylate?
[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 4-(1-benzylbenzimidazol-2-yl)piperazine-1-carboxylate has a molecular weight of 639.80 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 4-(1-benzylbenzimidazol-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 73292571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).