tert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate

C18H22N4O4 — CID 71076382

IUPACtert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate
SMILESCc1cccc(-n2cc3c(n2)N(O)C(=O)[C@@H](NC(=O)OC(C)(C)C)C3)c1
InChIInChI=1S/C18H22N4O4/c1-11-6-5-7-13(8-11)21-10-12-9-14(16(23)22(25)15(12)20-21)19-17(24)26-18(2,3)4/h5-8,10,14,25H,9H2,1-4H3,(H,19,24)/t14-/m0/s1
InChIKeyHONIJCGEJXUSBY-AWEZNQCLSA-N
MW358.40 g/mol
LogP2.35
Rot. Bonds2

About tert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate

tert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate (PubChem CID 71076382) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is tert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate
PubChem CID71076382
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Nametert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate
SMILESCc1cccc(-n2cc3c(n2)N(O)C(=O)[C@@H](NC(=O)OC(C)(C)C)C3)c1
InChIInChI=1S/C18H22N4O4/c1-11-6-5-7-13(8-11)21-10-12-9-14(16(23)22(25)15(12)20-21)19-17(24)26-18(2,3)4/h5-8,10,14,25H,9H2,1-4H3,(H,19,24)/t14-/m0/s1
InChIKeyHONIJCGEJXUSBY-AWEZNQCLSA-N
XLogP2.35
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate
CID 53254437
tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide
CID 165075706
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid
CID 170679933
tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 155189855
tert-butyl N-[6-amino-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-3-yl]carbamate
CID 177164949
tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 146389218
tert-butyl N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
tert-butyl N-[1-methyl-5-(3-methylphenyl)piperidin-3-yl]carbamate
CID 112544293
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408
tert-butyl N-[(3S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
[(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate
CID 59627117

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate (CID 71076382) is tert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate is Cc1cccc(-n2cc3c(n2)N(O)C(=O)[C@@H](NC(=O)OC(C)(C)C)C3)c1.
What is the InChIKey of tert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate?
The InChIKey is HONIJCGEJXUSBY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-11-6-5-7-13(8-11)21-10-12-9-14(16(23)22(25)15(12)20-21)19-17(24)26-18(2,3)4/h5-8,10,14,25H,9H2,1-4H3,(H,19,24)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate?
tert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate has a molecular weight of 358.40 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-7-hydroxy-2-(3-methylphenyl)-6-oxo-4,5-dihydropyrazolo[3,4-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 71076382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).