[4-[2-[3-(2-methoxybenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone

C35H40N4O2 — CID 54580082

IUPAC[4-[2-[3-(2-methoxybenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone
SMILESCOc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C35H40N4O2/c1-41-34-36-31-14-8-9-15-32(31)39(34)30-24-28-16-17-29(25-30)38(28)23-20-35(27-12-6-3-7-13-27)18-21-37(22-19-35)33(40)26-10-4-2-5-11-26/h2-15,28-30H,16-25H2,1H3
InChIKeySZAANLLMNABGDA-UHFFFAOYSA-N
MW548.73 g/mol
LogP6.48
Rot. Bonds7

About [4-[2-[3-(2-methoxybenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone

[4-[2-[3-(2-methoxybenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone (PubChem CID 54580082) has the molecular formula C35H40N4O2 and a molecular weight of 548.73 g/mol. Its IUPAC name is [4-[2-[3-(2-methoxybenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-[3-(2-methoxybenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone
PubChem CID54580082
Molecular FormulaC35H40N4O2
Molecular Weight548.73 g/mol
Exact Mass548.32
IUPAC Name[4-[2-[3-(2-methoxybenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone
SMILESCOc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C35H40N4O2/c1-41-34-36-31-14-8-9-15-32(31)39(34)30-24-28-16-17-29(25-30)38(28)23-20-35(27-12-6-3-7-13-27)18-21-37(22-19-35)33(40)26-10-4-2-5-11-26/h2-15,28-30H,16-25H2,1H3
InChIKeySZAANLLMNABGDA-UHFFFAOYSA-N
XLogP6.48
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(2-methoxybenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[2-[3-(2-methoxybenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone (CID 54580082) is [4-[2-[3-(2-methoxybenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2-[3-(2-methoxybenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2-[3-(2-methoxybenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone is COc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[2-[3-(2-methoxybenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone?
The InChIKey is SZAANLLMNABGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O2/c1-41-34-36-31-14-8-9-15-32(31)39(34)30-24-28-16-17-29(25-30)38(28)23-20-35(27-12-6-3-7-13-27)18-21-37(22-19-35)33(40)26-10-4-2-5-11-26/h2-15,28-30H,16-25H2,1H3.
What are the key properties of [4-[2-[3-(2-methoxybenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone?
[4-[2-[3-(2-methoxybenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone has a molecular weight of 548.73 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(2-methoxybenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 54580082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).