(1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane

C19H30N4O — CID 70759176

About (1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 70759176) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is (1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

• Compound Name: (1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane
• PubChem CID: 70759176
• Molecular Formula: C19H30N4O
• Molecular Weight: 330.48 g/mol
• Exact Mass: 330.24
• IUPAC Name: (1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane
• SMILES: COCc1ncc(CN2C[C@@H]3CC[C@H](C2)N(CC=C(C)C)C3)cn1
• InChI: InChI=1S/C19H30N4O/c1-15(2)6-7-23-12-16-4-5-18(23)13-22(10-16)11-17-8-20-19(14-24-3)21-9-17/h6,8-9,16,18H,4-5,7,10-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: ZMWHQPMVEVNNEM-FUHWJXTLSA-N
• XLogP: 2.49
• TPSA: 41.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.48
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane?

The IUPAC name of (1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane (CID 70759176) is (1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane.

What is the SMILES notation for (1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane?

The canonical SMILES for (1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane is COCc1ncc(CN2C[C@@H]3CC[C@H](C2)N(CC=C(C)C)C3)cn1.

What is the InChIKey of (1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane?

The InChIKey is ZMWHQPMVEVNNEM-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H30N4O/c1-15(2)6-7-23-12-16-4-5-18(23)13-22(10-16)11-17-8-20-19(14-24-3)21-9-17/h6,8-9,16,18H,4-5,7,10-14H2,1-3H3/t16-,18+/m0/s1.

What are the key properties of (1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane?

(1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 330.48 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 70759176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).