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

C31H37NO3 — CID 118202915

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

7-[(1S,2R,16R)-14-(2-methoxyethoxy)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (PubChem CID 118202915) has the molecular formula C31H37NO3 and a molecular weight of 471.64 g/mol. Its IUPAC name is 7-[(1S,2R,16R)-14-(2-methoxyethoxy)-6-methyl-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,16R)-14-(2-methoxyethoxy)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
• PubChem CID: 118202915
• Molecular Formula: C31H37NO3
• Molecular Weight: 471.64 g/mol
• Exact Mass: 471.28
• IUPAC Name: 7-[(1S,2R,16R)-14-(2-methoxyethoxy)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
• SMILES: COCCOC1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
• InChI: InChI=1S/C31H37NO3/c1-29-11-9-25-18-24-5-6-26(34-16-15-33-2)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,5-8,11-13,15-16,19H2,1-2H3/t26?,27?,28-,29?,30-,31-/m1/s1
• InChIKey: UKSPHELQSJVRQO-ISMSCQHXSA-N
• XLogP: 6.51
• TPSA: 40.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.64
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,16R)-14-(2-methoxyethoxy)-6-methyl-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,16R)-14-(2-methoxyethoxy)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (CID 118202915) is 7-[(1S,2R,16R)-14-(2-methoxyethoxy)-6-methyl-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,16R)-14-(2-methoxyethoxy)-6-methyl-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,16R)-14-(2-methoxyethoxy)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is COCCOC1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4.

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

The InChIKey is UKSPHELQSJVRQO-ISMSCQHXSA-N. The full InChI is InChI=1S/C31H37NO3/c1-29-11-9-25-18-24-5-6-26(34-16-15-33-2)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,5-8,11-13,15-16,19H2,1-2H3/t26?,27?,28-,29?,30-,31-/m1/s1.

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

7-[(1S,2R,16R)-14-(2-methoxyethoxy)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline has a molecular weight of 471.64 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,2R,16R)-14-(2-methoxyethoxy)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is sourced from PubChem (CID 118202915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).