(14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one

C26H37N3O4 — CID 122165550

About (14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one

(14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one (PubChem CID 122165550) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is (14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one.

Molecular Properties

• Compound Name: (14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
• PubChem CID: 122165550
• Molecular Formula: C26H37N3O4
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.28
• IUPAC Name: (14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
• SMILES: CCCN1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](/C=C\COc3ccccc3C1)C2
• InChI: InChI=1S/C26H37N3O4/c1-2-11-27-16-22-6-3-4-8-24(22)33-14-5-7-21-17-28(26(32)19-27)12-9-20(21)15-25(31)29-13-10-23(30)18-29/h3-8,20-21,23,30H,2,9-19H2,1H3/b7-5-/t20-,21-,23+/m0/s1
• InChIKey: LLGZRCYAYFKLMX-VUKYNOIASA-N
• XLogP: 2.30
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	2.30
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 (14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The IUPAC name of (14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one (CID 122165550) is (14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one.

What is the SMILES notation for (14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The canonical SMILES for (14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one is CCCN1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](/C=C\COc3ccccc3C1)C2.

What is the InChIKey of (14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The InChIKey is LLGZRCYAYFKLMX-VUKYNOIASA-N. The full InChI is InChI=1S/C26H37N3O4/c1-2-11-27-16-22-6-3-4-8-24(22)33-14-5-7-21-17-28(26(32)19-27)12-9-20(21)15-25(31)29-13-10-23(30)18-29/h3-8,20-21,23,30H,2,9-19H2,1H3/b7-5-/t20-,21-,23+/m0/s1.

What are the key properties of (14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

(14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one has a molecular weight of 455.60 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one is sourced from PubChem (CID 122165550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).