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

C30H37N3O3S — CID 118202760

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

2-[[(1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]amino]ethanesulfonamide (PubChem CID 118202760) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is 2-[[(1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]amino]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-[[(1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]amino]ethanesulfonamide
• PubChem CID: 118202760
• Molecular Formula: C30H37N3O3S
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.26
• IUPAC Name: 2-[[(1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]amino]ethanesulfonamide
• SMILES: CC12CC=C3C=C4CCC(NCCS(N)(=O)=O)C[C@]45CC[C@]3(O5)[C@@H]1CCC2c1ccc2ccncc2c1
• InChI: InChI=1S/C30H37N3O3S/c1-28-10-8-24-17-23-4-5-25(33-14-15-37(31,34)35)18-29(23)11-12-30(24,36-29)27(28)7-6-26(28)21-3-2-20-9-13-32-19-22(20)16-21/h2-3,8-9,13,16-17,19,25-27,33H,4-7,10-12,14-15,18H2,1H3,(H2,31,34,35)/t25?,26?,27-,28?,29-,30-/m1/s1
• InChIKey: NMCKDIUVEVTWSO-UOWYRETBSA-N
• XLogP: 4.72
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[(1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]amino]ethanesulfonamide (CID 118202760) is 2-[[(1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]amino]ethanesulfonamide.

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

The canonical SMILES for 2-[[(1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]amino]ethanesulfonamide is CC12CC=C3C=C4CCC(NCCS(N)(=O)=O)C[C@]45CC[C@]3(O5)[C@@H]1CCC2c1ccc2ccncc2c1.

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

The InChIKey is NMCKDIUVEVTWSO-UOWYRETBSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-28-10-8-24-17-23-4-5-25(33-14-15-37(31,34)35)18-29(23)11-12-30(24,36-29)27(28)7-6-26(28)21-3-2-20-9-13-32-19-22(20)16-21/h2-3,8-9,13,16-17,19,25-27,33H,4-7,10-12,14-15,18H2,1H3,(H2,31,34,35)/t25?,26?,27-,28?,29-,30-/m1/s1.

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

2-[[(1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]amino]ethanesulfonamide has a molecular weight of 519.71 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]amino]ethanesulfonamide is sourced from PubChem (CID 118202760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).