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

C22H40N2O3 — CID 28961191

IUPAC3-[(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
SMILESCOCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2NC1CCC1
InChIInChI=1S/C22H40N2O3/c1-20(2)15-18(24-16-6-5-7-16)22(9-8-19(25)23-12-13-27-4)11-10-21(3,26)14-17(20)22/h16-18,24,26H,5-15H2,1-4H3,(H,23,25)/t17-,18-,21-,22-/m0/s1
InChIKeyCHQYDUYNLDKEBY-GPHNJDIKSA-N
MW380.57 g/mol
LogP3.01
Rot. Bonds8

About 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

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 (PubChem CID 28961191) has the molecular formula C22H40N2O3 and a molecular weight of 380.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID28961191
Molecular FormulaC22H40N2O3
Molecular Weight380.57 g/mol
Exact Mass380.30
IUPAC Name3-[(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
SMILESCOCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2NC1CCC1
InChIInChI=1S/C22H40N2O3/c1-20(2)15-18(24-16-6-5-7-16)22(9-8-19(25)23-12-13-27-4)11-10-21(3,26)14-17(20)22/h16-18,24,26H,5-15H2,1-4H3,(H,23,25)/t17-,18-,21-,22-/m0/s1
InChIKeyCHQYDUYNLDKEBY-GPHNJDIKSA-N
XLogP3.01
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-[3-(cyclohexylmethylamino)-6-hydroxy-1,1,6-trimethyl-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-cyclopropylpropanamide
CID 74443529
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-(dicyclopropylmethylamino)-N-(2-methoxyethyl)propanamide
CID 112700222
3-(1-cyclopentylethylamino)-N-(2-methoxyethyl)propanamide
CID 112700250
N-(2-methoxyethyl)-3-[(2,2,5,5-tetramethyloxolan-3-yl)amino]propanamide
CID 112700248
3-(cycloheptylamino)-N-(3-methoxypropyl)propanamide
CID 109015383
N-(2-methoxyethyl)-2-(oxan-3-ylamino)acetamide
CID 63363651
3-[[2-(cyclopropylmethylamino)acetyl]amino]-N-(2-methoxyethyl)propanamide
CID 112701684
3-[[(cyclopentylamino)-(cyclopropylamino)methylidene]amino]-N-(2-methoxyethyl)propanamide
CID 75532770

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2NC1CCC1.
What is the InChIKey of 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?
The InChIKey is CHQYDUYNLDKEBY-GPHNJDIKSA-N. The full InChI is InChI=1S/C22H40N2O3/c1-20(2)15-18(24-16-6-5-7-16)22(9-8-19(25)23-12-13-27-4)11-10-21(3,26)14-17(20)22/h16-18,24,26H,5-15H2,1-4H3,(H,23,25)/t17-,18-,21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 380.57 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 28961191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).