bis(tert-butyl formate);7-(6-chloro-5-methoxypyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloro-5-methoxypyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C34H53Cl3N6O10 — CID 161261298

About bis(tert-butyl formate);7-(6-chloro-5-methoxypyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloro-5-methoxypyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

bis(tert-butyl formate);7-(6-chloro-5-methoxypyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloro-5-methoxypyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 161261298) has the molecular formula C34H53Cl3N6O10 and a molecular weight of 812.19 g/mol. Its IUPAC name is bis(tert-butyl formate);7-(6-chloro-5-methoxypyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloro-5-methoxypyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

• Compound Name: bis(tert-butyl formate);7-(6-chloro-5-methoxypyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloro-5-methoxypyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
• PubChem CID: 161261298
• Molecular Formula: C34H53Cl3N6O10
• Molecular Weight: 812.19 g/mol
• Exact Mass: 810.29
• IUPAC Name: bis(tert-butyl formate);7-(6-chloro-5-methoxypyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloro-5-methoxypyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
• SMILES: CC(C)(C)OC=O.CC(C)(C)OC=O.COc1c(Cl)ncnc1Cl.COc1c(Cl)ncnc1OC1CC2COCC(C1)N2.OC1CC2COCC(C1)N2
• InChI: InChI=1S/C12H16ClN3O3.C7H13NO2.C5H4Cl2N2O.2C5H10O2/c1-17-10-11(13)14-6-15-12(10)19-9-2-7-4-18-5-8(3-9)16-7;9-7-1-5-3-10-4-6(2-7)8-5;1-10-3-4(6)8-2-9-5(3)7;2*1-5(2,3)7-4-6/h6-9,16H,2-5H2,1H3;5-9H,1-4H2;2H,1H3;2*4H,1-3H3
• InChIKey: VCOUWHCKXFPZCA-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 194.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.19
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl formate);7-(6-chloro-5-methoxypyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloro-5-methoxypyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?

The IUPAC name of bis(tert-butyl formate);7-(6-chloro-5-methoxypyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloro-5-methoxypyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 161261298) is bis(tert-butyl formate);7-(6-chloro-5-methoxypyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloro-5-methoxypyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

What is the SMILES notation for bis(tert-butyl formate);7-(6-chloro-5-methoxypyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloro-5-methoxypyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?

The canonical SMILES for bis(tert-butyl formate);7-(6-chloro-5-methoxypyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloro-5-methoxypyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is CC(C)(C)OC=O.CC(C)(C)OC=O.COc1c(Cl)ncnc1Cl.COc1c(Cl)ncnc1OC1CC2COCC(C1)N2.OC1CC2COCC(C1)N2.

What is the InChIKey of bis(tert-butyl formate);7-(6-chloro-5-methoxypyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloro-5-methoxypyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?

The InChIKey is VCOUWHCKXFPZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3.C7H13NO2.C5H4Cl2N2O.2C5H10O2/c1-17-10-11(13)14-6-15-12(10)19-9-2-7-4-18-5-8(3-9)16-7;9-7-1-5-3-10-4-6(2-7)8-5;1-10-3-4(6)8-2-9-5(3)7;2*1-5(2,3)7-4-6/h6-9,16H,2-5H2,1H3;5-9H,1-4H2;2H,1H3;2*4H,1-3H3.

What are the key properties of bis(tert-butyl formate);7-(6-chloro-5-methoxypyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloro-5-methoxypyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?

bis(tert-butyl formate);7-(6-chloro-5-methoxypyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloro-5-methoxypyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 812.19 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl formate);7-(6-chloro-5-methoxypyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloro-5-methoxypyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 161261298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).