(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-ethyl-3-pyridinyl)methanone

C50H65ClN6O4 — CID 157076802

About (6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-ethyl-3-pyridinyl)methanone

(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-ethyl-3-pyridinyl)methanone (PubChem CID 157076802) has the molecular formula C50H65ClN6O4 and a molecular weight of 849.56 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-ethyl-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: (6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-ethyl-3-pyridinyl)methanone
• PubChem CID: 157076802
• Molecular Formula: C50H65ClN6O4
• Molecular Weight: 849.56 g/mol
• Exact Mass: 848.48
• IUPAC Name: (6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-ethyl-3-pyridinyl)methanone
• SMILES: CCCOc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(CC)nc2)c(C)c1C.CCCOc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(Cl)nc2)c(C)c1C
• InChI: InChI=1S/C26H35N3O2.C24H30ClN3O2/c1-6-12-31-25-11-10-24(17(3)18(25)4)19(5)28-15-23-13-22(28)16-29(23)26(30)20-8-9-21(7-2)27-14-20;1-5-10-30-22-8-7-21(15(2)16(22)3)17(4)27-13-20-11-19(27)14-28(20)24(29)18-6-9-23(25)26-12-18/h8-11,14,19,22-23H,6-7,12-13,15-16H2,1-5H3;6-9,12,17,19-20H,5,10-11,13-14H2,1-4H3/t19-,22-,23-;17-,19-,20-/m00/s1
• InChIKey: ADBHRPYPPZJODQ-PRJXIXAMSA-N
• XLogP: 9.51
• TPSA: 91.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.56
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-ethyl-3-pyridinyl)methanone?

The IUPAC name of (6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-ethyl-3-pyridinyl)methanone (CID 157076802) is (6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-ethyl-3-pyridinyl)methanone.

What is the SMILES notation for (6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-ethyl-3-pyridinyl)methanone?

The canonical SMILES for (6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-ethyl-3-pyridinyl)methanone is CCCOc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(CC)nc2)c(C)c1C.CCCOc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(Cl)nc2)c(C)c1C.

What is the InChIKey of (6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-ethyl-3-pyridinyl)methanone?

The InChIKey is ADBHRPYPPZJODQ-PRJXIXAMSA-N. The full InChI is InChI=1S/C26H35N3O2.C24H30ClN3O2/c1-6-12-31-25-11-10-24(17(3)18(25)4)19(5)28-15-23-13-22(28)16-29(23)26(30)20-8-9-21(7-2)27-14-20;1-5-10-30-22-8-7-21(15(2)16(22)3)17(4)27-13-20-11-19(27)14-28(20)24(29)18-6-9-23(25)26-12-18/h8-11,14,19,22-23H,6-7,12-13,15-16H2,1-5H3;6-9,12,17,19-20H,5,10-11,13-14H2,1-4H3/t19-,22-,23-;17-,19-,20-/m00/s1.

What are the key properties of (6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-ethyl-3-pyridinyl)methanone?

(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-ethyl-3-pyridinyl)methanone has a molecular weight of 849.56 g/mol, XLogP of 9.51, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-ethyl-3-pyridinyl)methanone is sourced from PubChem (CID 157076802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).