1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene

C36H42N2O5 — CID 155742006

About 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene

1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene (PubChem CID 155742006) has the molecular formula C36H42N2O5 and a molecular weight of 582.74 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene
• PubChem CID: 155742006
• Molecular Formula: C36H42N2O5
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.31
• IUPAC Name: 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene
• SMILES: C#CCOCCOc1ccc(COc2ccccc2)cc1.O=C(OCC12CCN(CC1)CC2)N1CCc2ccccc2C1
• InChI: InChI=1S/C18H24N2O2.C18H18O3/c21-17(20-9-5-15-3-1-2-4-16(15)13-20)22-14-18-6-10-19(11-7-18)12-8-18;1-2-12-19-13-14-20-18-10-8-16(9-11-18)15-21-17-6-4-3-5-7-17/h1-4H,5-14H2;1,3-11H,12-15H2
• InChIKey: MQXJPTZWGPIINO-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 60.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene?

The IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene (CID 155742006) is 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene is C#CCOCCOc1ccc(COc2ccccc2)cc1.O=C(OCC12CCN(CC1)CC2)N1CCc2ccccc2C1.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene?

The InChIKey is MQXJPTZWGPIINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.C18H18O3/c21-17(20-9-5-15-3-1-2-4-16(15)13-20)22-14-18-6-10-19(11-7-18)12-8-18;1-2-12-19-13-14-20-18-10-8-16(9-11-18)15-21-17-6-4-3-5-7-17/h1-4H,5-14H2;1,3-11H,12-15H2.

What are the key properties of 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene?

1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene has a molecular weight of 582.74 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene is sourced from PubChem (CID 155742006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).