2-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(pyridin-4-ylmethyl)acetamide

C33H40N6O3 — CID 71694376

About 2-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 71694376) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is 2-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(pyridin-4-ylmethyl)acetamide
• PubChem CID: 71694376
• Molecular Formula: C33H40N6O3
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.32
• IUPAC Name: 2-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(pyridin-4-ylmethyl)acetamide
• SMILES: CN(CCc1ccccn1)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCc3ccncc3)[C@@H](/C=C\CO2)C1
• InChI: InChI=1S/C33H40N6O3/c1-38(16-12-29-6-2-3-13-36-29)30-7-8-31-28(19-30)22-35-23-33(41)39-17-11-26(27(24-39)5-4-18-42-31)20-32(40)37-21-25-9-14-34-15-10-25/h2-10,13-15,19,26-27,35H,11-12,16-18,20-24H2,1H3,(H,37,40)/b5-4-/t26-,27-/m0/s1
• InChIKey: JXBPTGUACKJSFO-ABYICQJFSA-N
• XLogP: 3.36
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(pyridin-4-ylmethyl)acetamide?

The IUPAC name of 2-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 71694376) is 2-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(pyridin-4-ylmethyl)acetamide.

What is the SMILES notation for 2-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(pyridin-4-ylmethyl)acetamide?

The canonical SMILES for 2-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(pyridin-4-ylmethyl)acetamide is CN(CCc1ccccn1)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCc3ccncc3)[C@@H](/C=C\CO2)C1.

What is the InChIKey of 2-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(pyridin-4-ylmethyl)acetamide?

The InChIKey is JXBPTGUACKJSFO-ABYICQJFSA-N. The full InChI is InChI=1S/C33H40N6O3/c1-38(16-12-29-6-2-3-13-36-29)30-7-8-31-28(19-30)22-35-23-33(41)39-17-11-26(27(24-39)5-4-18-42-31)20-32(40)37-21-25-9-14-34-15-10-25/h2-10,13-15,19,26-27,35H,11-12,16-18,20-24H2,1H3,(H,37,40)/b5-4-/t26-,27-/m0/s1.

What are the key properties of 2-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(pyridin-4-ylmethyl)acetamide?

2-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 568.72 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 71694376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).