tert-butyl 4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-2-methoxyphenyl]methyl]piperazine-1-carboxylate

C31H38N6O6 — CID 118929273

IUPACtert-butyl 4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-2-methoxyphenyl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c(OC)c2)CC3)cc1
InChIInChI=1S/C31H38N6O6/c1-31(2,3)43-30(40)35-16-14-34(15-17-35)19-20-6-7-22(18-25(20)42-5)36-13-12-24-26(28(32)38)33-37(27(24)29(36)39)21-8-10-23(41-4)11-9-21/h6-11,18H,12-17,19H2,1-5H3,(H2,32,38)
InChIKeyAIZCUMHBAIFOPL-UHFFFAOYSA-N
MW590.68 g/mol
LogP3.24
Rot. Bonds7

About tert-butyl 4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-2-methoxyphenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-2-methoxyphenyl]methyl]piperazine-1-carboxylate (PubChem CID 118929273) has the molecular formula C31H38N6O6 and a molecular weight of 590.68 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-2-methoxyphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-2-methoxyphenyl]methyl]piperazine-1-carboxylate
PubChem CID118929273
Molecular FormulaC31H38N6O6
Molecular Weight590.68 g/mol
Exact Mass590.29
IUPAC Nametert-butyl 4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-2-methoxyphenyl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c(OC)c2)CC3)cc1
InChIInChI=1S/C31H38N6O6/c1-31(2,3)43-30(40)35-16-14-34(15-17-35)19-20-6-7-22(18-25(20)42-5)36-13-12-24-26(28(32)38)33-37(27(24)29(36)39)21-8-10-23(41-4)11-9-21/h6-11,18H,12-17,19H2,1-5H3,(H2,32,38)
InChIKeyAIZCUMHBAIFOPL-UHFFFAOYSA-N
XLogP3.24
TPSA132.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-2-methoxyphenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

6-[4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-hydroxyanilino]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 126495801
6-[4-(3,3,4,4,5,5-hexadeuterio-2-oxopiperidin-1-yl)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 89059700
1-(4-methoxyphenyl)-7-oxo-6-[4-(1-pyrrolidin-1-ylcyclopropyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 59020077
6-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 44581328
4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]butanoic acid
CID 163203151
6-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 20872059
3-acetyl-1-(4-methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 158695238
1-(4-methoxyphenyl)-7-oxo-6-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 23648152
ethyl 1-(4-methoxyphenyl)-6-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 159426240
1-(2,4-dimethoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 118086903
6-[4-[1-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 59020199
6-[4-[2-[[dimethylcarbamoyl(methyl)amino]methyl]imidazol-1-yl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 10196404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-2-methoxyphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-2-methoxyphenyl]methyl]piperazine-1-carboxylate (CID 118929273) is tert-butyl 4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-2-methoxyphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-2-methoxyphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-2-methoxyphenyl]methyl]piperazine-1-carboxylate is COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c(OC)c2)CC3)cc1.
What is the InChIKey of tert-butyl 4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-2-methoxyphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is AIZCUMHBAIFOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O6/c1-31(2,3)43-30(40)35-16-14-34(15-17-35)19-20-6-7-22(18-25(20)42-5)36-13-12-24-26(28(32)38)33-37(27(24)29(36)39)21-8-10-23(41-4)11-9-21/h6-11,18H,12-17,19H2,1-5H3,(H2,32,38).
What are the key properties of tert-butyl 4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-2-methoxyphenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-2-methoxyphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 590.68 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-2-methoxyphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118929273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).