(1S,11R)-2-[2-(2-methoxyethoxy)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C18H32N2O4 — CID 110201190

IUPAC(1S,11R)-2-[2-(2-methoxyethoxy)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCOCCOCC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H32N2O4/c1-23-12-13-24-14-17(21)20-11-7-3-2-6-10-19-18(22)15-8-4-5-9-16(15)20/h15-16H,2-14H2,1H3,(H,19,22)/t15-,16+/m1/s1
InChIKeyUDOJDQANVOXFNI-CVEARBPZSA-N
MW340.46 g/mol
LogP1.73
Rot. Bonds5

About (1S,11R)-2-[2-(2-methoxyethoxy)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-2-[2-(2-methoxyethoxy)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110201190) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is (1S,11R)-2-[2-(2-methoxyethoxy)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-[2-(2-methoxyethoxy)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110201190
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Name(1S,11R)-2-[2-(2-methoxyethoxy)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCOCCOCC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H32N2O4/c1-23-12-13-24-14-17(21)20-11-7-3-2-6-10-19-18(22)15-8-4-5-9-16(15)20/h15-16H,2-14H2,1H3,(H,19,22)/t15-,16+/m1/s1
InChIKeyUDOJDQANVOXFNI-CVEARBPZSA-N
XLogP1.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-[2-(2-methoxyethoxy)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-[2-(2-methoxyethoxy)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110201190) is (1S,11R)-2-[2-(2-methoxyethoxy)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-[2-(2-methoxyethoxy)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-[2-(2-methoxyethoxy)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one is COCCOCC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (1S,11R)-2-[2-(2-methoxyethoxy)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is UDOJDQANVOXFNI-CVEARBPZSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-23-12-13-24-14-17(21)20-11-7-3-2-6-10-19-18(22)15-8-4-5-9-16(15)20/h15-16H,2-14H2,1H3,(H,19,22)/t15-,16+/m1/s1.
What are the key properties of (1S,11R)-2-[2-(2-methoxyethoxy)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-[2-(2-methoxyethoxy)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 340.46 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-[2-(2-methoxyethoxy)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110201190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).