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

C33H48N4O4 — CID 110073917

IUPAC2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3)C1CCCCC1
InChIInChI=1S/C33H48N4O4/c1-36(27-13-6-3-7-14-27)30(38)24-37-19-15-28-26(23-37)12-8-9-16-33(17-20-41-21-18-33)32(40)35-29(31(39)34-28)22-25-10-4-2-5-11-25/h2,4-5,8-11,26-29H,3,6-7,12-24H2,1H3,(H,34,39)(H,35,40)/b9-8+/t26-,28+,29+/m0/s1
InChIKeyBQCGRZMBKSLOQT-BAWOXDGESA-N
MW564.77 g/mol
LogP3.46
Rot. Bonds5

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

2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-cyclohexyl-N-methylacetamide (PubChem CID 110073917) has the molecular formula C33H48N4O4 and a molecular weight of 564.77 g/mol. Its IUPAC name is 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-cyclohexyl-N-methylacetamide.

Molecular Properties

Compound Name2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-cyclohexyl-N-methylacetamide
PubChem CID110073917
Molecular FormulaC33H48N4O4
Molecular Weight564.77 g/mol
Exact Mass564.37
IUPAC Name2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3)C1CCCCC1
InChIInChI=1S/C33H48N4O4/c1-36(27-13-6-3-7-14-27)30(38)24-37-19-15-28-26(23-37)12-8-9-16-33(17-20-41-21-18-33)32(40)35-29(31(39)34-28)22-25-10-4-2-5-11-25/h2,4-5,8-11,26-29H,3,6-7,12-24H2,1H3,(H,34,39)(H,35,40)/b9-8+/t26-,28+,29+/m0/s1
InChIKeyBQCGRZMBKSLOQT-BAWOXDGESA-N
XLogP3.46
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.77
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-cyclohexyl-N-methylacetamide?
The IUPAC name of 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-cyclohexyl-N-methylacetamide (CID 110073917) is 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-cyclohexyl-N-methylacetamide.
What is the SMILES notation for 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-cyclohexyl-N-methylacetamide?
The canonical SMILES for 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-cyclohexyl-N-methylacetamide is CN(C(=O)CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3)C1CCCCC1.
What is the InChIKey of 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-cyclohexyl-N-methylacetamide?
The InChIKey is BQCGRZMBKSLOQT-BAWOXDGESA-N. The full InChI is InChI=1S/C33H48N4O4/c1-36(27-13-6-3-7-14-27)30(38)24-37-19-15-28-26(23-37)12-8-9-16-33(17-20-41-21-18-33)32(40)35-29(31(39)34-28)22-25-10-4-2-5-11-25/h2,4-5,8-11,26-29H,3,6-7,12-24H2,1H3,(H,34,39)(H,35,40)/b9-8+/t26-,28+,29+/m0/s1.
What are the key properties of 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-cyclohexyl-N-methylacetamide?
2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-cyclohexyl-N-methylacetamide has a molecular weight of 564.77 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-cyclohexyl-N-methylacetamide is sourced from PubChem (CID 110073917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).