3-[6-hydroxy-3-[(2-methoxyacetyl)amino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-methoxyethyl)propanamide

C21H38N2O5 — CID 74443511

IUPAC3-[6-hydroxy-3-[(2-methoxyacetyl)amino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCC12CCC(C)(O)CC1C(C)(C)CC2NC(=O)COC
InChIInChI=1S/C21H38N2O5/c1-19(2)13-16(23-18(25)14-28-5)21(7-6-17(24)22-10-11-27-4)9-8-20(3,26)12-15(19)21/h15-16,26H,6-14H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyUBAVYPSGGLKYBL-UHFFFAOYSA-N
MW398.54 g/mol
LogP1.63
Rot. Bonds9

About 3-[6-hydroxy-3-[(2-methoxyacetyl)amino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-methoxyethyl)propanamide

3-[6-hydroxy-3-[(2-methoxyacetyl)amino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 74443511) has the molecular formula C21H38N2O5 and a molecular weight of 398.54 g/mol. Its IUPAC name is 3-[6-hydroxy-3-[(2-methoxyacetyl)amino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[6-hydroxy-3-[(2-methoxyacetyl)amino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-methoxyethyl)propanamide
PubChem CID74443511
Molecular FormulaC21H38N2O5
Molecular Weight398.54 g/mol
Exact Mass398.28
IUPAC Name3-[6-hydroxy-3-[(2-methoxyacetyl)amino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCC12CCC(C)(O)CC1C(C)(C)CC2NC(=O)COC
InChIInChI=1S/C21H38N2O5/c1-19(2)13-16(23-18(25)14-28-5)21(7-6-17(24)22-10-11-27-4)9-8-20(3,26)12-15(19)21/h15-16,26H,6-14H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyUBAVYPSGGLKYBL-UHFFFAOYSA-N
XLogP1.63
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-3,3-dimethylbutanamide
CID 25339674
3-[(3S,3aR,6S,7aS)-3-(cyclobutylamino)-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-methoxyethyl)propanamide
CID 28961191
N-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide
CID 74443548
3-[(3S,3aS,6R,7aS)-6-hydroxy-1,1,6-trimethyl-3-[(2-phenylacetyl)amino]-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 163146501
3-[3-(cyclohexylmethylamino)-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide
CID 74443529
N-(2-methoxyethyl)-3-[(2,2,5,5-tetramethyloxolan-3-yl)amino]propanamide
CID 112700248
3-(dicyclopropylmethylamino)-N-(2-methoxyethyl)propanamide
CID 112700222
N,N'-bis(2-methoxyethyl)hexanediamide
CID 2933923
2-hydroxy-N-(2-methoxyethyl)acetamide
CID 19987818
N-(2-methoxyethyl)-4-(methylamino)butanamide
CID 60841118
N-(2-methoxyethyl)-3-(3-sulfanylpropanoylamino)propanamide
CID 107034705
3-[[2-(cyclopropylmethylamino)acetyl]amino]-N-(2-methoxyethyl)propanamide
CID 112701684

Frequently Asked Questions

What is the IUPAC name of 3-[6-hydroxy-3-[(2-methoxyacetyl)amino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[6-hydroxy-3-[(2-methoxyacetyl)amino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-methoxyethyl)propanamide (CID 74443511) is 3-[6-hydroxy-3-[(2-methoxyacetyl)amino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[6-hydroxy-3-[(2-methoxyacetyl)amino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[6-hydroxy-3-[(2-methoxyacetyl)amino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCC12CCC(C)(O)CC1C(C)(C)CC2NC(=O)COC.
What is the InChIKey of 3-[6-hydroxy-3-[(2-methoxyacetyl)amino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-methoxyethyl)propanamide?
The InChIKey is UBAVYPSGGLKYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O5/c1-19(2)13-16(23-18(25)14-28-5)21(7-6-17(24)22-10-11-27-4)9-8-20(3,26)12-15(19)21/h15-16,26H,6-14H2,1-5H3,(H,22,24)(H,23,25).
What are the key properties of 3-[6-hydroxy-3-[(2-methoxyacetyl)amino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-methoxyethyl)propanamide?
3-[6-hydroxy-3-[(2-methoxyacetyl)amino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 398.54 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-hydroxy-3-[(2-methoxyacetyl)amino]-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 74443511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).