tert-butyl (2R,5S)-2-methyl-4-[2-oxo-2-(1H-pyrazolo[4,3-c]pyridin-7-ylamino)acetyl]-5-phenylpiperazine-1-carboxylate

C24H28N6O4 — CID 169115221

IUPACtert-butyl (2R,5S)-2-methyl-4-[2-oxo-2-(1H-pyrazolo[4,3-c]pyridin-7-ylamino)acetyl]-5-phenylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cncc3cn[nH]c23)[C@@H](c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H28N6O4/c1-15-13-30(22(32)21(31)27-18-12-25-10-17-11-26-28-20(17)18)19(16-8-6-5-7-9-16)14-29(15)23(33)34-24(2,3)4/h5-12,15,19H,13-14H2,1-4H3,(H,26,28)(H,27,31)/t15-,19-/m1/s1
InChIKeyYHTJBJVXGYUHSC-DNVCBOLYSA-N
MW464.53 g/mol
LogP3.11
Rot. Bonds2

About tert-butyl (2R,5S)-2-methyl-4-[2-oxo-2-(1H-pyrazolo[4,3-c]pyridin-7-ylamino)acetyl]-5-phenylpiperazine-1-carboxylate

tert-butyl (2R,5S)-2-methyl-4-[2-oxo-2-(1H-pyrazolo[4,3-c]pyridin-7-ylamino)acetyl]-5-phenylpiperazine-1-carboxylate (PubChem CID 169115221) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-methyl-4-[2-oxo-2-(1H-pyrazolo[4,3-c]pyridin-7-ylamino)acetyl]-5-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-methyl-4-[2-oxo-2-(1H-pyrazolo[4,3-c]pyridin-7-ylamino)acetyl]-5-phenylpiperazine-1-carboxylate
PubChem CID169115221
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Nametert-butyl (2R,5S)-2-methyl-4-[2-oxo-2-(1H-pyrazolo[4,3-c]pyridin-7-ylamino)acetyl]-5-phenylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cncc3cn[nH]c23)[C@@H](c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H28N6O4/c1-15-13-30(22(32)21(31)27-18-12-25-10-17-11-26-28-20(17)18)19(16-8-6-5-7-9-16)14-29(15)23(33)34-24(2,3)4/h5-12,15,19H,13-14H2,1-4H3,(H,26,28)(H,27,31)/t15-,19-/m1/s1
InChIKeyYHTJBJVXGYUHSC-DNVCBOLYSA-N
XLogP3.11
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide
CID 169115480
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-(4-ethyl-5-methyl-2-phenylpiperazin-1-yl)-2-oxoacetamide
CID 169115932
2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide
CID 169115132
tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate
CID 106637548
tert-butyl 2-methyl-4-phenylimidazolidine-1-carboxylate
CID 155385115
tert-butyl 2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 85431629
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl (2R,5S)-4-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 169115366
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,4S)-4-methyl-2-phenylpiperidin-1-yl]-2-oxoacetamide
CID 169114684
2-[(2R,5S)-2-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide
CID 169114176
2-[(2R,5S)-2-[2-(1-azabicyclo[2.2.1]heptan-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)acetamide
CID 169114467

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-methyl-4-[2-oxo-2-(1H-pyrazolo[4,3-c]pyridin-7-ylamino)acetyl]-5-phenylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-methyl-4-[2-oxo-2-(1H-pyrazolo[4,3-c]pyridin-7-ylamino)acetyl]-5-phenylpiperazine-1-carboxylate (CID 169115221) is tert-butyl (2R,5S)-2-methyl-4-[2-oxo-2-(1H-pyrazolo[4,3-c]pyridin-7-ylamino)acetyl]-5-phenylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-methyl-4-[2-oxo-2-(1H-pyrazolo[4,3-c]pyridin-7-ylamino)acetyl]-5-phenylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-methyl-4-[2-oxo-2-(1H-pyrazolo[4,3-c]pyridin-7-ylamino)acetyl]-5-phenylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)C(=O)Nc2cncc3cn[nH]c23)[C@@H](c2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2-methyl-4-[2-oxo-2-(1H-pyrazolo[4,3-c]pyridin-7-ylamino)acetyl]-5-phenylpiperazine-1-carboxylate?
The InChIKey is YHTJBJVXGYUHSC-DNVCBOLYSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-15-13-30(22(32)21(31)27-18-12-25-10-17-11-26-28-20(17)18)19(16-8-6-5-7-9-16)14-29(15)23(33)34-24(2,3)4/h5-12,15,19H,13-14H2,1-4H3,(H,26,28)(H,27,31)/t15-,19-/m1/s1.
What are the key properties of tert-butyl (2R,5S)-2-methyl-4-[2-oxo-2-(1H-pyrazolo[4,3-c]pyridin-7-ylamino)acetyl]-5-phenylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-2-methyl-4-[2-oxo-2-(1H-pyrazolo[4,3-c]pyridin-7-ylamino)acetyl]-5-phenylpiperazine-1-carboxylate has a molecular weight of 464.53 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-methyl-4-[2-oxo-2-(1H-pyrazolo[4,3-c]pyridin-7-ylamino)acetyl]-5-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 169115221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).