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

C34H39N5O — CID 54582104

IUPAC[4-[2-[3-(2-aminobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone
SMILESNc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C34H39N5O/c35-33-36-30-13-7-8-14-31(30)39(33)29-23-27-15-16-28(24-29)38(27)22-19-34(26-11-5-2-6-12-26)17-20-37(21-18-34)32(40)25-9-3-1-4-10-25/h1-14,27-29H,15-24H2,(H2,35,36)
InChIKeyHHXBZMLYKPYBGU-UHFFFAOYSA-N
MW533.72 g/mol
LogP6.05
Rot. Bonds6

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

[4-[2-[3-(2-aminobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone (PubChem CID 54582104) has the molecular formula C34H39N5O and a molecular weight of 533.72 g/mol. Its IUPAC name is [4-[2-[3-(2-aminobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-[3-(2-aminobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone
PubChem CID54582104
Molecular FormulaC34H39N5O
Molecular Weight533.72 g/mol
Exact Mass533.32
IUPAC Name[4-[2-[3-(2-aminobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone
SMILESNc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C34H39N5O/c35-33-36-30-13-7-8-14-31(30)39(33)29-23-27-15-16-28(24-29)38(27)22-19-34(26-11-5-2-6-12-26)17-20-37(21-18-34)32(40)25-9-3-1-4-10-25/h1-14,27-29H,15-24H2,(H2,35,36)
InChIKeyHHXBZMLYKPYBGU-UHFFFAOYSA-N
XLogP6.05
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(2-aminobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[2-[3-(2-aminobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone (CID 54582104) is [4-[2-[3-(2-aminobenzimidazol-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-aminobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2-[3-(2-aminobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone is Nc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[2-[3-(2-aminobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone?
The InChIKey is HHXBZMLYKPYBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O/c35-33-36-30-13-7-8-14-31(30)39(33)29-23-27-15-16-28(24-29)38(27)22-19-34(26-11-5-2-6-12-26)17-20-37(21-18-34)32(40)25-9-3-1-4-10-25/h1-14,27-29H,15-24H2,(H2,35,36).
What are the key properties of [4-[2-[3-(2-aminobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone?
[4-[2-[3-(2-aminobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone has a molecular weight of 533.72 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(2-aminobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 54582104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).