methyl 1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

C22H18N4O4 — CID 155937123

IUPACmethyl 1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C#C[C@@]3(O)C(=O)N(C)[C@@H]4C[C@@H]43)c2)c2ncccc12
InChIInChI=1S/C22H18N4O4/c1-25-17-12-16(17)22(29,21(25)28)9-8-13-5-3-6-14(11-13)26-19-15(7-4-10-23-19)18(24-26)20(27)30-2/h3-7,10-11,16-17,29H,12H2,1-2H3/t16-,17+,22-/m0/s1
InChIKeyYZEYRZAGHWCKAV-JKSBSHDWSA-N
MW402.41 g/mol
LogP1.15
Rot. Bonds2

About methyl 1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

methyl 1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (PubChem CID 155937123) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is methyl 1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
PubChem CID155937123
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Namemethyl 1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C#C[C@@]3(O)C(=O)N(C)[C@@H]4C[C@@H]43)c2)c2ncccc12
InChIInChI=1S/C22H18N4O4/c1-25-17-12-16(17)22(29,21(25)28)9-8-13-5-3-6-14(11-13)26-19-15(7-4-10-23-19)18(24-26)20(27)30-2/h3-7,10-11,16-17,29H,12H2,1-2H3/t16-,17+,22-/m0/s1
InChIKeyYZEYRZAGHWCKAV-JKSBSHDWSA-N
XLogP1.15
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate with MolForge

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Related Compounds

1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 134295333
US9605005, Example 53
CID 117912362
US9605005, Example 74
CID 117923582
US9605005, Example 158
CID 117912024
US9605005, Example 160
CID 117912045
US9605005, Example 155
CID 117912138
US9605005, Example 105
CID 117923856
1-(3-(((1S,4R,5R)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl)ethynyl)phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 138559265
5-fluoro-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxylic acid
CID 145978639
4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 71709461
Methyl 10-cyclopropyl-2-(1,3-dimethyl-1H-pyrazol-4-YL)-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-A]pyrimidine-4-carboxylate
CID 19916141
methyl 2-(4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl)-6-(5-methyl-1H-pyrazol-1-yl)pyrimidine-4-carboxylate
CID 117902215

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
The IUPAC name of methyl 1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (CID 155937123) is methyl 1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is COC(=O)c1nn(-c2cccc(C#C[C@@]3(O)C(=O)N(C)[C@@H]4C[C@@H]43)c2)c2ncccc12.
What is the InChIKey of methyl 1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
The InChIKey is YZEYRZAGHWCKAV-JKSBSHDWSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-25-17-12-16(17)22(29,21(25)28)9-8-13-5-3-6-14(11-13)26-19-15(7-4-10-23-19)18(24-26)20(27)30-2/h3-7,10-11,16-17,29H,12H2,1-2H3/t16-,17+,22-/m0/s1.
What are the key properties of methyl 1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
methyl 1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate has a molecular weight of 402.41 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 155937123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).