(2-chloro-4-pyridinyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone

C34H38ClN5O — CID 58727864

About (2-chloro-4-pyridinyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone

(2-chloro-4-pyridinyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone (PubChem CID 58727864) has the molecular formula C34H38ClN5O and a molecular weight of 568.17 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-pyridinyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
• PubChem CID: 58727864
• Molecular Formula: C34H38ClN5O
• Molecular Weight: 568.17 g/mol
• Exact Mass: 567.28
• IUPAC Name: (2-chloro-4-pyridinyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccnc(Cl)c2)CC1
• InChI: InChI=1S/C34H38ClN5O/c1-24-37-30-9-5-6-10-31(30)40(24)29-22-27-11-12-28(23-29)39(27)20-16-34(26-7-3-2-4-8-26)14-18-38(19-15-34)33(41)25-13-17-36-32(35)21-25/h2-10,13,17,21,27-29H,11-12,14-16,18-20,22-23H2,1H3/t27-,28+,29?
• InChIKey: ASMOSFWLDVNIAW-ULJKERAFSA-N
• XLogP: 6.83
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.17
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?

The IUPAC name of (2-chloro-4-pyridinyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone (CID 58727864) is (2-chloro-4-pyridinyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone.

What is the SMILES notation for (2-chloro-4-pyridinyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?

The canonical SMILES for (2-chloro-4-pyridinyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccnc(Cl)c2)CC1.

What is the InChIKey of (2-chloro-4-pyridinyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?

The InChIKey is ASMOSFWLDVNIAW-ULJKERAFSA-N. The full InChI is InChI=1S/C34H38ClN5O/c1-24-37-30-9-5-6-10-31(30)40(24)29-22-27-11-12-28(23-29)39(27)20-16-34(26-7-3-2-4-8-26)14-18-38(19-15-34)33(41)25-13-17-36-32(35)21-25/h2-10,13,17,21,27-29H,11-12,14-16,18-20,22-23H2,1H3/t27-,28+,29?.

What are the key properties of (2-chloro-4-pyridinyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?

(2-chloro-4-pyridinyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone has a molecular weight of 568.17 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-pyridinyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 58727864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).