tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C24H30ClN3O2 — CID 45378541

About tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 45378541) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
• PubChem CID: 45378541
• Molecular Formula: C24H30ClN3O2
• Molecular Weight: 427.98 g/mol
• Exact Mass: 427.20
• IUPAC Name: tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
• SMILES: CN(C)c1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4C(=O)OC(C)(C)C)cnc2Cl)c1
• InChI: InChI=1S/C24H30ClN3O2/c1-24(2,3)30-23(29)28-18-9-10-21(28)19(13-18)16-12-20(22(25)26-14-16)15-7-6-8-17(11-15)27(4)5/h6-8,11-12,14,18-19,21H,9-10,13H2,1-5H3/t18-,19+,21+/m0/s1
• InChIKey: HIYRXIWMGNENSO-QKNQBKEWSA-N
• XLogP: 5.72
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.98
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The IUPAC name of tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 45378541) is tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

What is the SMILES notation for tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The canonical SMILES for tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CN(C)c1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4C(=O)OC(C)(C)C)cnc2Cl)c1.

What is the InChIKey of tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The InChIKey is HIYRXIWMGNENSO-QKNQBKEWSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-24(2,3)30-23(29)28-18-9-10-21(28)19(13-18)16-12-20(22(25)26-14-16)15-7-6-8-17(11-15)27(4)5/h6-8,11-12,14,18-19,21H,9-10,13H2,1-5H3/t18-,19+,21+/m0/s1.

What are the key properties of tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?

tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 427.98 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 45378541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).