N-cyclopropyl-2-[(14Z,16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide

C30H37N3O4 — CID 122165475

About N-cyclopropyl-2-[(14Z,16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide

N-cyclopropyl-2-[(14Z,16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide (PubChem CID 122165475) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is N-cyclopropyl-2-[(14Z,16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[(14Z,16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
• PubChem CID: 122165475
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: N-cyclopropyl-2-[(14Z,16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
• SMILES: COc1cccc(CN2CC(=O)N3CC[C@@H](CC(=O)NC4CC4)[C@@H](/C=C\COc4ccccc4C2)C3)c1
• InChI: InChI=1S/C30H37N3O4/c1-36-27-9-4-6-22(16-27)18-32-19-25-7-2-3-10-28(25)37-15-5-8-24-20-33(30(35)21-32)14-13-23(24)17-29(34)31-26-11-12-26/h2-10,16,23-24,26H,11-15,17-21H2,1H3,(H,31,34)/b8-5-/t23-,24-/m0/s1
• InChIKey: LSKIYAVDPPKTMC-YENFZODQSA-N
• XLogP: 3.78
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(14Z,16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?

The IUPAC name of N-cyclopropyl-2-[(14Z,16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide (CID 122165475) is N-cyclopropyl-2-[(14Z,16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide.

What is the SMILES notation for N-cyclopropyl-2-[(14Z,16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?

The canonical SMILES for N-cyclopropyl-2-[(14Z,16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide is COc1cccc(CN2CC(=O)N3CC[C@@H](CC(=O)NC4CC4)[C@@H](/C=C\COc4ccccc4C2)C3)c1.

What is the InChIKey of N-cyclopropyl-2-[(14Z,16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?

The InChIKey is LSKIYAVDPPKTMC-YENFZODQSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-36-27-9-4-6-22(16-27)18-32-19-25-7-2-3-10-28(25)37-15-5-8-24-20-33(30(35)21-32)14-13-23(24)17-29(34)31-26-11-12-26/h2-10,16,23-24,26H,11-15,17-21H2,1H3,(H,31,34)/b8-5-/t23-,24-/m0/s1.

What are the key properties of N-cyclopropyl-2-[(14Z,16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?

N-cyclopropyl-2-[(14Z,16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide has a molecular weight of 503.64 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[(14Z,16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide is sourced from PubChem (CID 122165475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).