1-[(1S,2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-3-methylazetidin-3-ol

C32H38N2O2 — CID 126540761

About 1-[(1S,2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-3-methylazetidin-3-ol

1-[(1S,2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-3-methylazetidin-3-ol (PubChem CID 126540761) has the molecular formula C32H38N2O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 1-[(1S,2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-3-methylazetidin-3-ol.

Molecular Properties

• Compound Name: 1-[(1S,2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-3-methylazetidin-3-ol
• PubChem CID: 126540761
• Molecular Formula: C32H38N2O2
• Molecular Weight: 482.67 g/mol
• Exact Mass: 482.29
• IUPAC Name: 1-[(1S,2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-3-methylazetidin-3-ol
• SMILES: CC1(O)CN(C2CCC3=CC4=CC[C@]5(C)C(c6ccc7ccncc7c6)CC[C@H]5[C@@]45CC[C@]3(C2)O5)C1
• InChI: InChI=1S/C32H38N2O2/c1-29(35)19-34(20-29)26-6-5-24-16-25-9-11-30(2)27(22-4-3-21-10-14-33-18-23(21)15-22)7-8-28(30)32(25)13-12-31(24,17-26)36-32/h3-4,9-10,14-16,18,26-28,35H,5-8,11-13,17,19-20H2,1-2H3/t26?,27?,28-,30-,31-,32-/m1/s1
• InChIKey: GZMACFLDMBDYGY-YKCMMIDVSA-N
• XLogP: 5.91
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.67
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-3-methylazetidin-3-ol?

The IUPAC name of 1-[(1S,2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-3-methylazetidin-3-ol (CID 126540761) is 1-[(1S,2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-3-methylazetidin-3-ol.

What is the SMILES notation for 1-[(1S,2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-3-methylazetidin-3-ol?

The canonical SMILES for 1-[(1S,2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-3-methylazetidin-3-ol is CC1(O)CN(C2CCC3=CC4=CC[C@]5(C)C(c6ccc7ccncc7c6)CC[C@H]5[C@@]45CC[C@]3(C2)O5)C1.

What is the InChIKey of 1-[(1S,2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-3-methylazetidin-3-ol?

The InChIKey is GZMACFLDMBDYGY-YKCMMIDVSA-N. The full InChI is InChI=1S/C32H38N2O2/c1-29(35)19-34(20-29)26-6-5-24-16-25-9-11-30(2)27(22-4-3-21-10-14-33-18-23(21)15-22)7-8-28(30)32(25)13-12-31(24,17-26)36-32/h3-4,9-10,14-16,18,26-28,35H,5-8,11-13,17,19-20H2,1-2H3/t26?,27?,28-,30-,31-,32-/m1/s1.

What are the key properties of 1-[(1S,2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-3-methylazetidin-3-ol?

1-[(1S,2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-3-methylazetidin-3-ol has a molecular weight of 482.67 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-3-methylazetidin-3-ol is sourced from PubChem (CID 126540761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).