7-[(1S,2R,14R,16R)-6-methyl-14-(1-oxidoazetidin-1-ium-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline

C31H36N2O2 — CID 118202910

About 7-[(1S,2R,14R,16R)-6-methyl-14-(1-oxidoazetidin-1-ium-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline

7-[(1S,2R,14R,16R)-6-methyl-14-(1-oxidoazetidin-1-ium-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (PubChem CID 118202910) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 7-[(1S,2R,14R,16R)-6-methyl-14-(1-oxidoazetidin-1-ium-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline.

Molecular Properties

• Compound Name: 7-[(1S,2R,14R,16R)-6-methyl-14-(1-oxidoazetidin-1-ium-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
• PubChem CID: 118202910
• Molecular Formula: C31H36N2O2
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.28
• IUPAC Name: 7-[(1S,2R,14R,16R)-6-methyl-14-(1-oxidoazetidin-1-ium-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
• SMILES: CC12CC=C3C=C4CC[C@@H]([N+]5([O-])CCC5)C[C@]45CC[C@]3(O5)[C@@H]1CCC2c1ccc2ccncc2c1
• InChI: InChI=1S/C31H36N2O2/c1-29-11-9-25-18-24-5-6-26(33(34)15-2-16-33)19-30(24)12-13-31(25,35-30)28(29)8-7-27(29)22-4-3-21-10-14-32-20-23(21)17-22/h3-4,9-10,14,17-18,20,26-28H,2,5-8,11-13,15-16,19H2,1H3/t26-,27?,28-,29?,30-,31-/m1/s1
• InChIKey: VRQDINZFAHXAMT-NWLBWEAMSA-N
• XLogP: 6.56
• TPSA: 45.18 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,14R,16R)-6-methyl-14-(1-oxidoazetidin-1-ium-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?

The IUPAC name of 7-[(1S,2R,14R,16R)-6-methyl-14-(1-oxidoazetidin-1-ium-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (CID 118202910) is 7-[(1S,2R,14R,16R)-6-methyl-14-(1-oxidoazetidin-1-ium-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline.

What is the SMILES notation for 7-[(1S,2R,14R,16R)-6-methyl-14-(1-oxidoazetidin-1-ium-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?

The canonical SMILES for 7-[(1S,2R,14R,16R)-6-methyl-14-(1-oxidoazetidin-1-ium-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is CC12CC=C3C=C4CC[C@@H]([N+]5([O-])CCC5)C[C@]45CC[C@]3(O5)[C@@H]1CCC2c1ccc2ccncc2c1.

What is the InChIKey of 7-[(1S,2R,14R,16R)-6-methyl-14-(1-oxidoazetidin-1-ium-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?

The InChIKey is VRQDINZFAHXAMT-NWLBWEAMSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-29-11-9-25-18-24-5-6-26(33(34)15-2-16-33)19-30(24)12-13-31(25,35-30)28(29)8-7-27(29)22-4-3-21-10-14-32-20-23(21)17-22/h3-4,9-10,14,17-18,20,26-28H,2,5-8,11-13,15-16,19H2,1H3/t26-,27?,28-,29?,30-,31-/m1/s1.

What are the key properties of 7-[(1S,2R,14R,16R)-6-methyl-14-(1-oxidoazetidin-1-ium-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?

7-[(1S,2R,14R,16R)-6-methyl-14-(1-oxidoazetidin-1-ium-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline has a molecular weight of 468.64 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,2R,14R,16R)-6-methyl-14-(1-oxidoazetidin-1-ium-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is sourced from PubChem (CID 118202910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).