2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide

C30H44N6O3 — CID 56776141

About 2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 56776141) has the molecular formula C30H44N6O3 and a molecular weight of 536.72 g/mol. Its IUPAC name is 2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide
• PubChem CID: 56776141
• Molecular Formula: C30H44N6O3
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.35
• IUPAC Name: 2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide
• SMILES: CN(C)CCN(C)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCc3ccncc3)[C@@H](CCCO2)C1
• InChI: InChI=1S/C30H44N6O3/c1-34(2)14-15-35(3)27-6-7-28-26(17-27)20-32-21-30(38)36-13-10-24(25(22-36)5-4-16-39-28)18-29(37)33-19-23-8-11-31-12-9-23/h6-9,11-12,17,24-25,32H,4-5,10,13-16,18-22H2,1-3H3,(H,33,37)/t24-,25-/m0/s1
• InChIKey: RBQFZQCOFBFZOP-DQEYMECFSA-N
• XLogP: 2.51
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	2.51
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide?

The IUPAC name of 2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 56776141) is 2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide.

What is the SMILES notation for 2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide?

The canonical SMILES for 2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide is CN(C)CCN(C)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCc3ccncc3)[C@@H](CCCO2)C1.

What is the InChIKey of 2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide?

The InChIKey is RBQFZQCOFBFZOP-DQEYMECFSA-N. The full InChI is InChI=1S/C30H44N6O3/c1-34(2)14-15-35(3)27-6-7-28-26(17-27)20-32-21-30(38)36-13-10-24(25(22-36)5-4-16-39-28)18-29(37)33-19-23-8-11-31-12-9-23/h6-9,11-12,17,24-25,32H,4-5,10,13-16,18-22H2,1-3H3,(H,33,37)/t24-,25-/m0/s1.

What are the key properties of 2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide?

2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 536.72 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 56776141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).