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

C31H36N2O — CID 140940981

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

7-[(2R,6R,14S,16R)-14-(azetidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (PubChem CID 140940981) has the molecular formula C31H36N2O and a molecular weight of 452.64 g/mol. Its IUPAC name is 7-[(2R,6R,14S,16R)-14-(azetidin-1-yl)-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-[(2R,6R,14S,16R)-14-(azetidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
• PubChem CID: 140940981
• Molecular Formula: C31H36N2O
• Molecular Weight: 452.64 g/mol
• Exact Mass: 452.28
• IUPAC Name: 7-[(2R,6R,14S,16R)-14-(azetidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
• SMILES: C[C@]12CC=C3C=C4CC[C@H](N5CCC5)C[C@]45CCC3(O5)[C@@H]1CCC2c1ccc2ccncc2c1
• InChI: InChI=1S/C31H36N2O/c1-29-11-9-25-18-24-5-6-26(33-15-2-16-33)19-30(24)12-13-31(25,34-30)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?/m0/s1
• InChIKey: HSLIOUNZIOGFKA-CEGXFOGDSA-N
• XLogP: 6.55
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.64
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,6R,14S,16R)-14-(azetidin-1-yl)-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-[(2R,6R,14S,16R)-14-(azetidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (CID 140940981) is 7-[(2R,6R,14S,16R)-14-(azetidin-1-yl)-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-[(2R,6R,14S,16R)-14-(azetidin-1-yl)-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-[(2R,6R,14S,16R)-14-(azetidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is C[C@]12CC=C3C=C4CC[C@H](N5CCC5)C[C@]45CCC3(O5)[C@@H]1CCC2c1ccc2ccncc2c1.

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

The InChIKey is HSLIOUNZIOGFKA-CEGXFOGDSA-N. The full InChI is InChI=1S/C31H36N2O/c1-29-11-9-25-18-24-5-6-26(33-15-2-16-33)19-30(24)12-13-31(25,34-30)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?/m0/s1.

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

7-[(2R,6R,14S,16R)-14-(azetidin-1-yl)-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 452.64 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R,6R,14S,16R)-14-(azetidin-1-yl)-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 140940981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).