2-methoxy-N-[6-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]acetamide

C25H42N6O2 — CID 167109842

IUPAC2-methoxy-N-[6-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]acetamide
SMILESCOCC(=O)NCCCCCCN1CCC(c2cnc(N3C4CCC3CN(C)C4)nc2)CC1
InChIInChI=1S/C25H42N6O2/c1-29-17-22-7-8-23(18-29)31(22)25-27-15-21(16-28-25)20-9-13-30(14-10-20)12-6-4-3-5-11-26-24(32)19-33-2/h15-16,20,22-23H,3-14,17-19H2,1-2H3,(H,26,32)
InChIKeyLZGVCARKPAEIQJ-UHFFFAOYSA-N
MW458.65 g/mol
LogP2.26
Rot. Bonds11

About 2-methoxy-N-[6-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]acetamide

2-methoxy-N-[6-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]acetamide (PubChem CID 167109842) has the molecular formula C25H42N6O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 2-methoxy-N-[6-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[6-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]acetamide
PubChem CID167109842
Molecular FormulaC25H42N6O2
Molecular Weight458.65 g/mol
Exact Mass458.34
IUPAC Name2-methoxy-N-[6-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]acetamide
SMILESCOCC(=O)NCCCCCCN1CCC(c2cnc(N3C4CCC3CN(C)C4)nc2)CC1
InChIInChI=1S/C25H42N6O2/c1-29-17-22-7-8-23(18-29)31(22)25-27-15-21(16-28-25)20-9-13-30(14-10-20)12-6-4-3-5-11-26-24(32)19-33-2/h15-16,20,22-23H,3-14,17-19H2,1-2H3,(H,26,32)
InChIKeyLZGVCARKPAEIQJ-UHFFFAOYSA-N
XLogP2.26
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[6-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]acetamide?
The IUPAC name of 2-methoxy-N-[6-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]acetamide (CID 167109842) is 2-methoxy-N-[6-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[6-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]acetamide?
The canonical SMILES for 2-methoxy-N-[6-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]acetamide is COCC(=O)NCCCCCCN1CCC(c2cnc(N3C4CCC3CN(C)C4)nc2)CC1.
What is the InChIKey of 2-methoxy-N-[6-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]acetamide?
The InChIKey is LZGVCARKPAEIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O2/c1-29-17-22-7-8-23(18-29)31(22)25-27-15-21(16-28-25)20-9-13-30(14-10-20)12-6-4-3-5-11-26-24(32)19-33-2/h15-16,20,22-23H,3-14,17-19H2,1-2H3,(H,26,32).
What are the key properties of 2-methoxy-N-[6-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]acetamide?
2-methoxy-N-[6-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]acetamide has a molecular weight of 458.65 g/mol, XLogP of 2.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[6-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]acetamide is sourced from PubChem (CID 167109842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).