molecular hydrogen;N-[6-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]-2-propan-2-yloxyacetamide

C29H52N6O2 — CID 163401199

About molecular hydrogen;N-[6-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]-2-propan-2-yloxyacetamide

molecular hydrogen;N-[6-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]-2-propan-2-yloxyacetamide (PubChem CID 163401199) has the molecular formula C29H52N6O2 and a molecular weight of 516.78 g/mol. Its IUPAC name is molecular hydrogen;N-[6-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]-2-propan-2-yloxyacetamide.

Molecular Properties

• Compound Name: molecular hydrogen;N-[6-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]-2-propan-2-yloxyacetamide
• PubChem CID: 163401199
• Molecular Formula: C29H52N6O2
• Molecular Weight: 516.78 g/mol
• Exact Mass: 516.42
• IUPAC Name: molecular hydrogen;N-[6-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]-2-propan-2-yloxyacetamide
• SMILES: CC(C)OCC(=O)NCCCCCCN1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1.[H][H]
• InChI: InChI=1S/C29H50N6O2.H2/c1-22(2)34-19-26-9-10-27(20-34)35(26)29-31-17-25(18-32-29)24-11-15-33(16-12-24)14-8-6-5-7-13-30-28(36)21-37-23(3)4;/h17-18,22-24,26-27H,5-16,19-21H2,1-4H3,(H,30,36);1H
• InChIKey: AWIUDDCMZSBTKV-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.78
LogP ≤ 5	4.07
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 molecular hydrogen;N-[6-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]-2-propan-2-yloxyacetamide?

The IUPAC name of molecular hydrogen;N-[6-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]-2-propan-2-yloxyacetamide (CID 163401199) is molecular hydrogen;N-[6-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]-2-propan-2-yloxyacetamide.

What is the SMILES notation for molecular hydrogen;N-[6-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]-2-propan-2-yloxyacetamide?

The canonical SMILES for molecular hydrogen;N-[6-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]-2-propan-2-yloxyacetamide is CC(C)OCC(=O)NCCCCCCN1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1.[H][H].

What is the InChIKey of molecular hydrogen;N-[6-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]-2-propan-2-yloxyacetamide?

The InChIKey is AWIUDDCMZSBTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N6O2.H2/c1-22(2)34-19-26-9-10-27(20-34)35(26)29-31-17-25(18-32-29)24-11-15-33(16-12-24)14-8-6-5-7-13-30-28(36)21-37-23(3)4;/h17-18,22-24,26-27H,5-16,19-21H2,1-4H3,(H,30,36);1H.

What are the key properties of molecular hydrogen;N-[6-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]-2-propan-2-yloxyacetamide?

molecular hydrogen;N-[6-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]-2-propan-2-yloxyacetamide has a molecular weight of 516.78 g/mol, XLogP of 4.07, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;N-[6-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]-2-propan-2-yloxyacetamide is sourced from PubChem (CID 163401199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).