2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide

C22H40N2O5 — CID 74578718

About 2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide

2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 74578718) has the molecular formula C22H40N2O5 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

• Compound Name: 2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide
• PubChem CID: 74578718
• Molecular Formula: C22H40N2O5
• Molecular Weight: 412.57 g/mol
• Exact Mass: 412.29
• IUPAC Name: 2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide
• SMILES: COCCNC(=O)C(C)C1CCC2(C)CCC(NC(=O)CCOC)C(C)C2C1O
• InChI: InChI=1S/C22H40N2O5/c1-14(21(27)23-11-13-29-5)16-6-9-22(3)10-7-17(15(2)19(22)20(16)26)24-18(25)8-12-28-4/h14-17,19-20,26H,6-13H2,1-5H3,(H,23,27)(H,24,25)
• InChIKey: IGAJOQKPOZBNNQ-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.57
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide?

The IUPAC name of 2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide (CID 74578718) is 2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide.

What is the SMILES notation for 2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide?

The canonical SMILES for 2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)C(C)C1CCC2(C)CCC(NC(=O)CCOC)C(C)C2C1O.

What is the InChIKey of 2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide?

The InChIKey is IGAJOQKPOZBNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O5/c1-14(21(27)23-11-13-29-5)16-6-9-22(3)10-7-17(15(2)19(22)20(16)26)24-18(25)8-12-28-4/h14-17,19-20,26H,6-13H2,1-5H3,(H,23,27)(H,24,25).

What are the key properties of 2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide?

2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 412.57 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 74578718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).