1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone

C22H33N3O4 — CID 89104162

About 1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone

1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone (PubChem CID 89104162) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone.

Molecular Properties

• Compound Name: 1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone
• PubChem CID: 89104162
• Molecular Formula: C22H33N3O4
• Molecular Weight: 403.52 g/mol
• Exact Mass: 403.25
• IUPAC Name: 1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone
• SMILES: COc1cc2c(cc1OC)C(C1CCCCC1)N(C(=O)CNC[C@@H](C)N=O)CC2
• InChI: InChI=1S/C22H33N3O4/c1-15(24-27)13-23-14-21(26)25-10-9-17-11-19(28-2)20(29-3)12-18(17)22(25)16-7-5-4-6-8-16/h11-12,15-16,22-23H,4-10,13-14H2,1-3H3/t15-,22?/m1/s1
• InChIKey: BCIFLVOTKJDJTL-JGHKVMFLSA-N
• XLogP: 3.45
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.52
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone?

The IUPAC name of 1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone (CID 89104162) is 1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone.

What is the SMILES notation for 1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone?

The canonical SMILES for 1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone is COc1cc2c(cc1OC)C(C1CCCCC1)N(C(=O)CNC[C@@H](C)N=O)CC2.

What is the InChIKey of 1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone?

The InChIKey is BCIFLVOTKJDJTL-JGHKVMFLSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-15(24-27)13-23-14-21(26)25-10-9-17-11-19(28-2)20(29-3)12-18(17)22(25)16-7-5-4-6-8-16/h11-12,15-16,22-23H,4-10,13-14H2,1-3H3/t15-,22?/m1/s1.

What are the key properties of 1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone?

1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone has a molecular weight of 403.52 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone is sourced from PubChem (CID 89104162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).