(2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one

C22H39NO2 — CID 157309587

IUPAC(2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one
SMILES[2H]C([2H])([2H])C=CC=CC[C@@H](C)C(O)[C@H]1C(=O)CCCCCCCCCCN1C
InChIInChI=1S/C22H39NO2/c1-4-5-6-13-16-19(2)22(25)21-20(24)17-14-11-9-7-8-10-12-15-18-23(21)3/h4-6,13,19,21-22,25H,7-12,14-18H2,1-3H3/t19-,21-,22?/m1/s1/i1D3
InChIKeyBCWOXFBTGWDZLB-NILYAJLXSA-N
MW352.58 g/mol
LogP4.90
Rot. Bonds6

About (2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one

(2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one (PubChem CID 157309587) has the molecular formula C22H39NO2 and a molecular weight of 352.58 g/mol. Its IUPAC name is (2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one.

Molecular Properties

Compound Name(2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one
PubChem CID157309587
Molecular FormulaC22H39NO2
Molecular Weight352.58 g/mol
Exact Mass352.32
IUPAC Name(2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one
SMILES[2H]C([2H])([2H])C=CC=CC[C@@H](C)C(O)[C@H]1C(=O)CCCCCCCCCCN1C
InChIInChI=1S/C22H39NO2/c1-4-5-6-13-16-19(2)22(25)21-20(24)17-14-11-9-7-8-10-12-15-18-23(21)3/h4-6,13,19,21-22,25H,7-12,14-18H2,1-3H3/t19-,21-,22?/m1/s1/i1D3
InChIKeyBCWOXFBTGWDZLB-NILYAJLXSA-N
XLogP4.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.58
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one?
The IUPAC name of (2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one (CID 157309587) is (2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one.
What is the SMILES notation for (2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one?
The canonical SMILES for (2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one is [2H]C([2H])([2H])C=CC=CC[C@@H](C)C(O)[C@H]1C(=O)CCCCCCCCCCN1C.
What is the InChIKey of (2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one?
The InChIKey is BCWOXFBTGWDZLB-NILYAJLXSA-N. The full InChI is InChI=1S/C22H39NO2/c1-4-5-6-13-16-19(2)22(25)21-20(24)17-14-11-9-7-8-10-12-15-18-23(21)3/h4-6,13,19,21-22,25H,7-12,14-18H2,1-3H3/t19-,21-,22?/m1/s1/i1D3.
What are the key properties of (2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one?
(2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one has a molecular weight of 352.58 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-2-[(2R)-8,8,8-trideuterio-1-hydroxy-2-methylocta-4,6-dienyl]-azacyclotridecan-3-one is sourced from PubChem (CID 157309587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).