2-[16-oxo-2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]-N-(pyridin-4-ylmethyl)acetamide

C33H35N7O4 — CID 155995785

About 2-[16-oxo-2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[16-oxo-2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 155995785) has the molecular formula C33H35N7O4 and a molecular weight of 593.69 g/mol. Its IUPAC name is 2-[16-oxo-2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[16-oxo-2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]-N-(pyridin-4-ylmethyl)acetamide
• PubChem CID: 155995785
• Molecular Formula: C33H35N7O4
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.28
• IUPAC Name: 2-[16-oxo-2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]-N-(pyridin-4-ylmethyl)acetamide
• SMILES: O=C(CN1CCCCCOc2ccccc2N(CC(=O)NCc2ccncc2)c2cncc(c2)C1=O)NCc1ccncc1
• InChI: InChI=1S/C33H35N7O4/c41-31(37-19-25-8-12-34-13-9-25)23-39-16-4-1-5-17-44-30-7-3-2-6-29(30)40(28-18-27(33(39)43)21-36-22-28)24-32(42)38-20-26-10-14-35-15-11-26/h2-3,6-15,18,21-22H,1,4-5,16-17,19-20,23-24H2,(H,37,41)(H,38,42)
• InChIKey: PGTZYSSTIDYRIJ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[16-oxo-2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]-N-(pyridin-4-ylmethyl)acetamide?

The IUPAC name of 2-[16-oxo-2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 155995785) is 2-[16-oxo-2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]-N-(pyridin-4-ylmethyl)acetamide.

What is the SMILES notation for 2-[16-oxo-2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]-N-(pyridin-4-ylmethyl)acetamide?

The canonical SMILES for 2-[16-oxo-2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]-N-(pyridin-4-ylmethyl)acetamide is O=C(CN1CCCCCOc2ccccc2N(CC(=O)NCc2ccncc2)c2cncc(c2)C1=O)NCc1ccncc1.

What is the InChIKey of 2-[16-oxo-2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]-N-(pyridin-4-ylmethyl)acetamide?

The InChIKey is PGTZYSSTIDYRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O4/c41-31(37-19-25-8-12-34-13-9-25)23-39-16-4-1-5-17-44-30-7-3-2-6-29(30)40(28-18-27(33(39)43)21-36-22-28)24-32(42)38-20-26-10-14-35-15-11-26/h2-3,6-15,18,21-22H,1,4-5,16-17,19-20,23-24H2,(H,37,41)(H,38,42).

What are the key properties of 2-[16-oxo-2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]-N-(pyridin-4-ylmethyl)acetamide?

2-[16-oxo-2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 593.69 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[16-oxo-2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(20),3,5,7,17(21),18-hexaen-15-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 155995785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).