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-(4-pyridin-3-yloxyphenyl)acetamide

C37H43N5O5 — CID 110074103

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-(4-pyridin-3-yloxyphenyl)acetamide
SMILESO=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3)Nc1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C37H43N5O5/c43-34(39-29-11-13-30(14-12-29)47-31-10-6-19-38-24-31)26-42-20-15-32-28(25-42)9-4-5-16-37(17-21-46-22-18-37)36(45)41-33(35(44)40-32)23-27-7-2-1-3-8-27/h1-8,10-14,19,24,28,32-33H,9,15-18,20-23,25-26H2,(H,39,43)(H,40,44)(H,41,45)/b5-4+/t28-,32+,33+/m0/s1
InChIKeyJILQNIKIJYEBDD-CBQUSLNASA-N
MW637.78 g/mol
LogP4.49
Rot. Bonds7

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-(4-pyridin-3-yloxyphenyl)acetamide

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-(4-pyridin-3-yloxyphenyl)acetamide (PubChem CID 110074103) has the molecular formula C37H43N5O5 and a molecular weight of 637.78 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-(4-pyridin-3-yloxyphenyl)acetamide.

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-(4-pyridin-3-yloxyphenyl)acetamide
PubChem CID110074103
Molecular FormulaC37H43N5O5
Molecular Weight637.78 g/mol
Exact Mass637.33
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-(4-pyridin-3-yloxyphenyl)acetamide
SMILESO=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3)Nc1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C37H43N5O5/c43-34(39-29-11-13-30(14-12-29)47-31-10-6-19-38-24-31)26-42-20-15-32-28(25-42)9-4-5-16-37(17-21-46-22-18-37)36(45)41-33(35(44)40-32)23-27-7-2-1-3-8-27/h1-8,10-14,19,24,28,32-33H,9,15-18,20-23,25-26H2,(H,39,43)(H,40,44)(H,41,45)/b5-4+/t28-,32+,33+/m0/s1
InChIKeyJILQNIKIJYEBDD-CBQUSLNASA-N
XLogP4.49
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.78
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(4-pyridin-3-yloxyphenyl)acetamide 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-(4-pyridin-3-yloxyphenyl)acetamide?
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-(4-pyridin-3-yloxyphenyl)acetamide (CID 110074103) 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-(4-pyridin-3-yloxyphenyl)acetamide.
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-(4-pyridin-3-yloxyphenyl)acetamide?
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-(4-pyridin-3-yloxyphenyl)acetamide is O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3)Nc1ccc(Oc2cccnc2)cc1.
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-(4-pyridin-3-yloxyphenyl)acetamide?
The InChIKey is JILQNIKIJYEBDD-CBQUSLNASA-N. The full InChI is InChI=1S/C37H43N5O5/c43-34(39-29-11-13-30(14-12-29)47-31-10-6-19-38-24-31)26-42-20-15-32-28(25-42)9-4-5-16-37(17-21-46-22-18-37)36(45)41-33(35(44)40-32)23-27-7-2-1-3-8-27/h1-8,10-14,19,24,28,32-33H,9,15-18,20-23,25-26H2,(H,39,43)(H,40,44)(H,41,45)/b5-4+/t28-,32+,33+/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-(4-pyridin-3-yloxyphenyl)acetamide?
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-(4-pyridin-3-yloxyphenyl)acetamide has a molecular weight of 637.78 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-(4-pyridin-3-yloxyphenyl)acetamide is sourced from PubChem (CID 110074103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).