2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N,N-dimethylacetamide

C28H40N4O4 — CID 110073869

IUPAC2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3
InChIInChI=1S/C28H40N4O4/c1-31(2)25(33)20-32-15-11-23-22(19-32)10-6-7-12-28(13-16-36-17-14-28)27(35)30-24(26(34)29-23)18-21-8-4-3-5-9-21/h3-9,22-24H,10-20H2,1-2H3,(H,29,34)(H,30,35)/b7-6+/t22-,23+,24-/m0/s1
InChIKeyMUYPTLBYWJHLLP-PGLLBFKCSA-N
MW496.65 g/mol
LogP1.76
Rot. Bonds4

About 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N,N-dimethylacetamide

2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N,N-dimethylacetamide (PubChem CID 110073869) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N,N-dimethylacetamide
PubChem CID110073869
Molecular FormulaC28H40N4O4
Molecular Weight496.65 g/mol
Exact Mass496.30
IUPAC Name2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3
InChIInChI=1S/C28H40N4O4/c1-31(2)25(33)20-32-15-11-23-22(19-32)10-6-7-12-28(13-16-36-17-14-28)27(35)30-24(26(34)29-23)18-21-8-4-3-5-9-21/h3-9,22-24H,10-20H2,1-2H3,(H,29,34)(H,30,35)/b7-6+/t22-,23+,24-/m0/s1
InChIKeyMUYPTLBYWJHLLP-PGLLBFKCSA-N
XLogP1.76
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N,N-dimethylacetamide (CID 110073869) is 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3.
What is the InChIKey of 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N,N-dimethylacetamide?
The InChIKey is MUYPTLBYWJHLLP-PGLLBFKCSA-N. The full InChI is InChI=1S/C28H40N4O4/c1-31(2)25(33)20-32-15-11-23-22(19-32)10-6-7-12-28(13-16-36-17-14-28)27(35)30-24(26(34)29-23)18-21-8-4-3-5-9-21/h3-9,22-24H,10-20H2,1-2H3,(H,29,34)(H,30,35)/b7-6+/t22-,23+,24-/m0/s1.
What are the key properties of 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N,N-dimethylacetamide?
2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N,N-dimethylacetamide has a molecular weight of 496.65 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 110073869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).