methyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate

C22H27ClN4O4 — CID 140802134

IUPACmethyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cnc2cc(Cl)nc(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C22H27ClN4O4/c1-22(2,3)31-21(29)27-14-5-6-15(27)9-13(8-14)25-19-16-7-12(20(28)30-4)11-24-17(16)10-18(23)26-19/h7,10-11,13-15H,5-6,8-9H2,1-4H3,(H,25,26)
InChIKeyFLNONRMELDODHX-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.41
Rot. Bonds3

About methyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate

methyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate (PubChem CID 140802134) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is methyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate
PubChem CID140802134
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC Namemethyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cnc2cc(Cl)nc(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C22H27ClN4O4/c1-22(2,3)31-21(29)27-14-5-6-15(27)9-13(8-14)25-19-16-7-12(20(28)30-4)11-24-17(16)10-18(23)26-19/h7,10-11,13-15H,5-6,8-9H2,1-4H3,(H,25,26)
InChIKeyFLNONRMELDODHX-UHFFFAOYSA-N
XLogP4.41
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 114256365
3-[(7-chloro-1,6-naphthyridin-5-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 166769956
tert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71717058
tert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 168845885
tert-butyl 3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166769941
tert-butyl (1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146644843
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166770033
tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232452
tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane
CID 158018602
tert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166773940
tert-butyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10859827

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate?
The IUPAC name of methyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate (CID 140802134) is methyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate is COC(=O)c1cnc2cc(Cl)nc(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of methyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate?
The InChIKey is FLNONRMELDODHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c1-22(2,3)31-21(29)27-14-5-6-15(27)9-13(8-14)25-19-16-7-12(20(28)30-4)11-24-17(16)10-18(23)26-19/h7,10-11,13-15H,5-6,8-9H2,1-4H3,(H,25,26).
What are the key properties of methyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate?
methyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate has a molecular weight of 446.94 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 140802134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).