(8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one

C17H30N2O4 — CID 110201278

IUPAC(8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
SMILESCOCCOCC(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C17H30N2O4/c1-22-11-12-23-13-16(20)19-10-6-2-5-9-18-17(21)14-7-3-4-8-15(14)19/h14-15H,2-13H2,1H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyCKSSKFFNCAMMSH-CABCVRRESA-N
MW326.44 g/mol
LogP1.34
Rot. Bonds5

About (8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one

(8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one (PubChem CID 110201278) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is (8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one.

Molecular Properties

Compound Name(8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
PubChem CID110201278
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name(8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
SMILESCOCCOCC(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C17H30N2O4/c1-22-11-12-23-13-16(20)19-10-6-2-5-9-18-17(21)14-7-3-4-8-15(14)19/h14-15H,2-13H2,1H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyCKSSKFFNCAMMSH-CABCVRRESA-N
XLogP1.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-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 (8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The IUPAC name of (8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one (CID 110201278) is (8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one.
What is the SMILES notation for (8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The canonical SMILES for (8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one is COCCOCC(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The InChIKey is CKSSKFFNCAMMSH-CABCVRRESA-N. The full InChI is InChI=1S/C17H30N2O4/c1-22-11-12-23-13-16(20)19-10-6-2-5-9-18-17(21)14-7-3-4-8-15(14)19/h14-15H,2-13H2,1H3,(H,18,21)/t14-,15+/m1/s1.
What are the key properties of (8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
(8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one has a molecular weight of 326.44 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).