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

C27H33N7O4 — CID 156601054

IUPACmethyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-[[(2R)-5-oxooxolan-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cnc2cc(Nc3cc(C)[nH]n3)nc(NC3C[C@H]4CCC[C@@H](C3)N4C[C@H]3CCC(=O)O3)c2c1
InChIInChI=1S/C27H33N7O4/c1-15-8-24(33-32-15)30-23-12-22-21(9-16(13-28-22)27(36)37-2)26(31-23)29-17-10-18-4-3-5-19(11-17)34(18)14-20-6-7-25(35)38-20/h8-9,12-13,17-20H,3-7,10-11,14H2,1-2H3,(H3,29,30,31,32,33)/t17?,18-,19+,20-/m1/s1
InChIKeyITXGKQWVCQNZMK-RAFMOHDBSA-N
MW519.61 g/mol
LogP3.69
Rot. Bonds7

About methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-[[(2R)-5-oxooxolan-2-yl]methyl]-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-[[(2R)-5-oxooxolan-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate (PubChem CID 156601054) 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-[[(2R)-5-oxooxolan-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-[[(2R)-5-oxooxolan-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate
PubChem CID156601054
Molecular FormulaC27H33N7O4
Molecular Weight519.61 g/mol
Exact Mass519.26
IUPAC Namemethyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-[[(2R)-5-oxooxolan-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cnc2cc(Nc3cc(C)[nH]n3)nc(NC3C[C@H]4CCC[C@@H](C3)N4C[C@H]3CCC(=O)O3)c2c1
InChIInChI=1S/C27H33N7O4/c1-15-8-24(33-32-15)30-23-12-22-21(9-16(13-28-22)27(36)37-2)26(31-23)29-17-10-18-4-3-5-19(11-17)34(18)14-20-6-7-25(35)38-20/h8-9,12-13,17-20H,3-7,10-11,14H2,1-2H3,(H3,29,30,31,32,33)/t17?,18-,19+,20-/m1/s1
InChIKeyITXGKQWVCQNZMK-RAFMOHDBSA-N
XLogP3.69
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-[[(2R)-5-oxooxolan-2-yl]methyl]-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-[[(2R)-5-oxooxolan-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate (CID 156601054) is methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-[[(2R)-5-oxooxolan-2-yl]methyl]-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-[[(2R)-5-oxooxolan-2-yl]methyl]-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-[[(2R)-5-oxooxolan-2-yl]methyl]-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)N4C[C@H]3CCC(=O)O3)c2c1.
What is the InChIKey of methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-[[(2R)-5-oxooxolan-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate?
The InChIKey is ITXGKQWVCQNZMK-RAFMOHDBSA-N. The full InChI is InChI=1S/C27H33N7O4/c1-15-8-24(33-32-15)30-23-12-22-21(9-16(13-28-22)27(36)37-2)26(31-23)29-17-10-18-4-3-5-19(11-17)34(18)14-20-6-7-25(35)38-20/h8-9,12-13,17-20H,3-7,10-11,14H2,1-2H3,(H3,29,30,31,32,33)/t17?,18-,19+,20-/m1/s1.
What are the key properties of methyl 7-[(5-methyl-1H-pyrazol-3-yl)amino]-5-[[(1R,5S)-9-[[(2R)-5-oxooxolan-2-yl]methyl]-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-[[(2R)-5-oxooxolan-2-yl]methyl]-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, 7 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-[[(2R)-5-oxooxolan-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 156601054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).