methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-(2-oxooxan-4-yl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate

C27H33N7O4 — CID 156601053

About methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-(2-oxooxan-4-yl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate

methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-(2-oxooxan-4-yl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate (PubChem CID 156601053) has the molecular formula C27H33N7O4 and a molecular weight of 519.61 g/mol. Its IUPAC name is methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-(2-oxooxan-4-yl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-(2-oxooxan-4-yl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate
• PubChem CID: 156601053
• Molecular Formula: C27H33N7O4
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.26
• IUPAC Name: methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-(2-oxooxan-4-yl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate
• SMILES: COC(=O)c1cnc2cc(Nc3cc(C)[nH]n3)nc(NC3C[C@H]4CCC[C@@H](C3)N4C3CCOC(=O)C3)c2c1
• InChI: InChI=1S/C27H33N7O4/c1-15-8-24(33-32-15)30-23-13-22-21(9-16(14-28-22)27(36)37-2)26(31-23)29-17-10-18-4-3-5-19(11-17)34(18)20-6-7-38-25(35)12-20/h8-9,13-14,17-20H,3-7,10-12H2,1-2H3,(H3,29,30,31,32,33)/t17?,18-,19+,20?
• InChIKey: QLQWOMOBASQJFT-REPIYIIUSA-N
• XLogP: 3.69
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-(2-oxooxan-4-yl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate?

The IUPAC name of methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-(2-oxooxan-4-yl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate (CID 156601053) is methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-(2-oxooxan-4-yl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate.

What is the SMILES notation for methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-(2-oxooxan-4-yl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate?

The canonical SMILES for methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-(2-oxooxan-4-yl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate is COC(=O)c1cnc2cc(Nc3cc(C)[nH]n3)nc(NC3C[C@H]4CCC[C@@H](C3)N4C3CCOC(=O)C3)c2c1.

What is the InChIKey of methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-(2-oxooxan-4-yl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate?

The InChIKey is QLQWOMOBASQJFT-REPIYIIUSA-N. The full InChI is InChI=1S/C27H33N7O4/c1-15-8-24(33-32-15)30-23-13-22-21(9-16(14-28-22)27(36)37-2)26(31-23)29-17-10-18-4-3-5-19(11-17)34(18)20-6-7-38-25(35)12-20/h8-9,13-14,17-20H,3-7,10-12H2,1-2H3,(H3,29,30,31,32,33)/t17?,18-,19+,20?.

What are the key properties of methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-(2-oxooxan-4-yl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate?

methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-(2-oxooxan-4-yl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate has a molecular weight of 519.61 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-(2-oxooxan-4-yl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 156601053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).