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

C32H38N2O — CID 126540828

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

7-[(1S,2R,5S,6R,16R)-6-methyl-14-pyrrolidin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (PubChem CID 126540828) has the molecular formula C32H38N2O and a molecular weight of 466.67 g/mol. Its IUPAC name is 7-[(1S,2R,5S,6R,16R)-6-methyl-14-pyrrolidin-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,5S,6R,16R)-6-methyl-14-pyrrolidin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
• PubChem CID: 126540828
• Molecular Formula: C32H38N2O
• Molecular Weight: 466.67 g/mol
• Exact Mass: 466.30
• IUPAC Name: 7-[(1S,2R,5S,6R,16R)-6-methyl-14-pyrrolidin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
• SMILES: C[C@]12CC=C3C=C4CCC(N5CCCC5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
• InChI: InChI=1S/C32H38N2O/c1-30-12-10-26-19-25-6-7-27(34-16-2-3-17-34)20-31(25)13-14-32(26,35-31)29(30)9-8-28(30)23-5-4-22-11-15-33-21-24(22)18-23/h4-5,10-11,15,18-19,21,27-29H,2-3,6-9,12-14,16-17,20H2,1H3/t27?,28-,29-,30-,31-,32-/m1/s1
• InChIKey: PYJBCABLDWIDPE-HWVXSUPKSA-N
• XLogP: 6.94
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.67
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,5S,6R,16R)-6-methyl-14-pyrrolidin-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,5S,6R,16R)-6-methyl-14-pyrrolidin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (CID 126540828) is 7-[(1S,2R,5S,6R,16R)-6-methyl-14-pyrrolidin-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,5S,6R,16R)-6-methyl-14-pyrrolidin-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,5S,6R,16R)-6-methyl-14-pyrrolidin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is C[C@]12CC=C3C=C4CCC(N5CCCC5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.

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

The InChIKey is PYJBCABLDWIDPE-HWVXSUPKSA-N. The full InChI is InChI=1S/C32H38N2O/c1-30-12-10-26-19-25-6-7-27(34-16-2-3-17-34)20-31(25)13-14-32(26,35-31)29(30)9-8-28(30)23-5-4-22-11-15-33-21-24(22)18-23/h4-5,10-11,15,18-19,21,27-29H,2-3,6-9,12-14,16-17,20H2,1H3/t27?,28-,29-,30-,31-,32-/m1/s1.

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

7-[(1S,2R,5S,6R,16R)-6-methyl-14-pyrrolidin-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 466.67 g/mol, XLogP of 6.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,2R,5S,6R,16R)-6-methyl-14-pyrrolidin-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 126540828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).