4-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-2-[5-ethynyl-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]morpholine

C36H47N5O4 — CID 178173517

About 4-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-2-[5-ethynyl-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]morpholine

4-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-2-[5-ethynyl-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]morpholine (PubChem CID 178173517) has the molecular formula C36H47N5O4 and a molecular weight of 613.80 g/mol. Its IUPAC name is 4-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-2-[5-ethynyl-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]morpholine.

Molecular Properties

• Compound Name: 4-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-2-[5-ethynyl-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]morpholine
• PubChem CID: 178173517
• Molecular Formula: C36H47N5O4
• Molecular Weight: 613.80 g/mol
• Exact Mass: 613.36
• IUPAC Name: 4-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-2-[5-ethynyl-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]morpholine
• SMILES: C#Cc1cnc([C@H](C)OC)c(-c2c(CC(C)(C)COO[C@H]3NN(C)C4CC3C4)c3cc(N4CCOCC4)cc4c3n2CCC4)c1
• InChI: InChI=1S/C36H47N5O4/c1-7-24-15-30(32(37-21-24)23(2)42-6)34-31(20-36(3,4)22-44-45-35-26-17-27(18-26)39(5)38-35)29-19-28(40-11-13-43-14-12-40)16-25-9-8-10-41(34)33(25)29/h1,15-16,19,21,23,26-27,35,38H,8-14,17-18,20,22H2,2-6H3/t23-,26?,27?,35+/m0/s1
• InChIKey: CXXMQFSLABBPHK-SWUPRRMLSA-N
• XLogP: 5.25
• TPSA: 73.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.80
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-2-[5-ethynyl-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]morpholine?

The IUPAC name of 4-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-2-[5-ethynyl-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]morpholine (CID 178173517) is 4-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-2-[5-ethynyl-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]morpholine.

What is the SMILES notation for 4-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-2-[5-ethynyl-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]morpholine?

The canonical SMILES for 4-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-2-[5-ethynyl-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]morpholine is C#Cc1cnc([C@H](C)OC)c(-c2c(CC(C)(C)COO[C@H]3NN(C)C4CC3C4)c3cc(N4CCOCC4)cc4c3n2CCC4)c1.

What is the InChIKey of 4-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-2-[5-ethynyl-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]morpholine?

The InChIKey is CXXMQFSLABBPHK-SWUPRRMLSA-N. The full InChI is InChI=1S/C36H47N5O4/c1-7-24-15-30(32(37-21-24)23(2)42-6)34-31(20-36(3,4)22-44-45-35-26-17-27(18-26)39(5)38-35)29-19-28(40-11-13-43-14-12-40)16-25-9-8-10-41(34)33(25)29/h1,15-16,19,21,23,26-27,35,38H,8-14,17-18,20,22H2,2-6H3/t23-,26?,27?,35+/m0/s1.

What are the key properties of 4-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-2-[5-ethynyl-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]morpholine?

4-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-2-[5-ethynyl-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]morpholine has a molecular weight of 613.80 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-2-[5-ethynyl-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]morpholine is sourced from PubChem (CID 178173517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).