methyl 5-cyclopropyl-6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate

C31H35N3O4 — CID 118421709

About methyl 5-cyclopropyl-6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate

methyl 5-cyclopropyl-6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate (PubChem CID 118421709) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is methyl 5-cyclopropyl-6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-cyclopropyl-6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
• PubChem CID: 118421709
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: methyl 5-cyclopropyl-6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(N2C3CC[C@H]2CC(OCc2c(-c4ccccc4C)noc2C2CC2)C3)c(C2CC2)c1
• InChI: InChI=1S/C31H35N3O4/c1-18-5-3-4-6-25(18)28-27(29(38-33-28)20-9-10-20)17-37-24-14-22-11-12-23(15-24)34(22)30-26(19-7-8-19)13-21(16-32-30)31(35)36-2/h3-6,13,16,19-20,22-24H,7-12,14-15,17H2,1-2H3/t22-,23?,24?/m0/s1
• InChIKey: HGMNWFVYYOMCEX-BOMBAVFCSA-N
• XLogP: 6.30
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?

The IUPAC name of methyl 5-cyclopropyl-6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate (CID 118421709) is methyl 5-cyclopropyl-6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-cyclopropyl-6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-cyclopropyl-6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N2C3CC[C@H]2CC(OCc2c(-c4ccccc4C)noc2C2CC2)C3)c(C2CC2)c1.

What is the InChIKey of methyl 5-cyclopropyl-6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?

The InChIKey is HGMNWFVYYOMCEX-BOMBAVFCSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-18-5-3-4-6-25(18)28-27(29(38-33-28)20-9-10-20)17-37-24-14-22-11-12-23(15-24)34(22)30-26(19-7-8-19)13-21(16-32-30)31(35)36-2/h3-6,13,16,19-20,22-24H,7-12,14-15,17H2,1-2H3/t22-,23?,24?/m0/s1.

What are the key properties of methyl 5-cyclopropyl-6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?

methyl 5-cyclopropyl-6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-cyclopropyl-6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118421709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).