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

C25H30N8O2 — CID 156601052

IUPACmethyl 5-[[(1S,5R)-9-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cnc2cc(Nc3cc(C)[nH]n3)nc(NC3C[C@H]4CCC[C@@H](C3)N4CCC#N)c2c1
InChIInChI=1S/C25H30N8O2/c1-15-9-23(32-31-15)29-22-13-21-20(10-16(14-27-21)25(34)35-2)24(30-22)28-17-11-18-5-3-6-19(12-17)33(18)8-4-7-26/h9-10,13-14,17-19H,3-6,8,11-12H2,1-2H3,(H3,28,29,30,31,32)/t17?,18-,19+
InChIKeyILHHLNJGNFVIMW-YQQQUEKLSA-N
MW474.57 g/mol
LogP3.90
Rot. Bonds7

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

methyl 5-[[(1S,5R)-9-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridine-3-carboxylate (PubChem CID 156601052) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is methyl 5-[[(1S,5R)-9-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(1S,5R)-9-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridine-3-carboxylate
PubChem CID156601052
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Namemethyl 5-[[(1S,5R)-9-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cnc2cc(Nc3cc(C)[nH]n3)nc(NC3C[C@H]4CCC[C@@H](C3)N4CCC#N)c2c1
InChIInChI=1S/C25H30N8O2/c1-15-9-23(32-31-15)29-22-13-21-20(10-16(14-27-21)25(34)35-2)24(30-22)28-17-11-18-5-3-6-19(12-17)33(18)8-4-7-26/h9-10,13-14,17-19H,3-6,8,11-12H2,1-2H3,(H3,28,29,30,31,32)/t17?,18-,19+
InChIKeyILHHLNJGNFVIMW-YQQQUEKLSA-N
XLogP3.90
TPSA131.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1S,5R)-9-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridine-3-carboxylate?
The IUPAC name of methyl 5-[[(1S,5R)-9-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridine-3-carboxylate (CID 156601052) is methyl 5-[[(1S,5R)-9-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[(1S,5R)-9-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[(1S,5R)-9-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridine-3-carboxylate is COC(=O)c1cnc2cc(Nc3cc(C)[nH]n3)nc(NC3C[C@H]4CCC[C@@H](C3)N4CCC#N)c2c1.
What is the InChIKey of methyl 5-[[(1S,5R)-9-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridine-3-carboxylate?
The InChIKey is ILHHLNJGNFVIMW-YQQQUEKLSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-15-9-23(32-31-15)29-22-13-21-20(10-16(14-27-21)25(34)35-2)24(30-22)28-17-11-18-5-3-6-19(12-17)33(18)8-4-7-26/h9-10,13-14,17-19H,3-6,8,11-12H2,1-2H3,(H3,28,29,30,31,32)/t17?,18-,19+.
What are the key properties of methyl 5-[[(1S,5R)-9-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridine-3-carboxylate?
methyl 5-[[(1S,5R)-9-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridine-3-carboxylate has a molecular weight of 474.57 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1S,5R)-9-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 156601052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).