2-ethoxy-N-[6-[methyl-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]amino]hexyl]acetamide;molecular hydrogen

C29H54N6O2 — CID 155740605

About 2-ethoxy-N-[6-[methyl-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]amino]hexyl]acetamide;molecular hydrogen

2-ethoxy-N-[6-[methyl-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]amino]hexyl]acetamide;molecular hydrogen (PubChem CID 155740605) has the molecular formula C29H54N6O2 and a molecular weight of 518.79 g/mol. Its IUPAC name is 2-ethoxy-N-[6-[methyl-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]amino]hexyl]acetamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-ethoxy-N-[6-[methyl-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]amino]hexyl]acetamide;molecular hydrogen
• PubChem CID: 155740605
• Molecular Formula: C29H54N6O2
• Molecular Weight: 518.79 g/mol
• Exact Mass: 518.43
• IUPAC Name: 2-ethoxy-N-[6-[methyl-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]amino]hexyl]acetamide;molecular hydrogen
• SMILES: CCOCC(=O)NCCCCCCN(C)CCC(CC)c1cnc(N2C3CCC2CN(C(C)C)C3)nc1.[H][H]
• InChI: InChI=1S/C29H52N6O2.H2/c1-6-24(14-17-33(5)16-11-9-8-10-15-30-28(36)22-37-7-2)25-18-31-29(32-19-25)35-26-12-13-27(35)21-34(20-26)23(3)4;/h18-19,23-24,26-27H,6-17,20-22H2,1-5H3,(H,30,36);1H
• InChIKey: JTCBNJNNQLNWLT-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.79
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[6-[methyl-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]amino]hexyl]acetamide;molecular hydrogen?

The IUPAC name of 2-ethoxy-N-[6-[methyl-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]amino]hexyl]acetamide;molecular hydrogen (CID 155740605) is 2-ethoxy-N-[6-[methyl-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]amino]hexyl]acetamide;molecular hydrogen.

What is the SMILES notation for 2-ethoxy-N-[6-[methyl-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]amino]hexyl]acetamide;molecular hydrogen?

The canonical SMILES for 2-ethoxy-N-[6-[methyl-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]amino]hexyl]acetamide;molecular hydrogen is CCOCC(=O)NCCCCCCN(C)CCC(CC)c1cnc(N2C3CCC2CN(C(C)C)C3)nc1.[H][H].

What is the InChIKey of 2-ethoxy-N-[6-[methyl-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]amino]hexyl]acetamide;molecular hydrogen?

The InChIKey is JTCBNJNNQLNWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N6O2.H2/c1-6-24(14-17-33(5)16-11-9-8-10-15-30-28(36)22-37-7-2)25-18-31-29(32-19-25)35-26-12-13-27(35)21-34(20-26)23(3)4;/h18-19,23-24,26-27H,6-17,20-22H2,1-5H3,(H,30,36);1H.

What are the key properties of 2-ethoxy-N-[6-[methyl-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]amino]hexyl]acetamide;molecular hydrogen?

2-ethoxy-N-[6-[methyl-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]amino]hexyl]acetamide;molecular hydrogen has a molecular weight of 518.79 g/mol, XLogP of 4.31, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-N-[6-[methyl-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]amino]hexyl]acetamide;molecular hydrogen is sourced from PubChem (CID 155740605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).