tert-butyl (3R,4R)-4-[4-[[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate

C35H42N6O5 — CID 162370644

IUPACtert-butyl (3R,4R)-4-[4-[[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate
SMILESCOc1ccc(-n2ncc3c(=O)n(CC4CCN(C(=O)[C@@H]5CCN(C(=O)OC(C)(C)C)C[C@H]5c5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C35H42N6O5/c1-35(2,3)46-34(44)39-19-16-28(30(22-39)25-8-6-5-7-9-25)32(42)38-17-14-24(15-18-38)21-40-23-36-31-29(33(40)43)20-37-41(31)26-10-12-27(45-4)13-11-26/h5-13,20,23-24,28,30H,14-19,21-22H2,1-4H3/t28-,30+/m1/s1
InChIKeyGVTZIYPBRREWMM-DGPALRBDSA-N
MW626.76 g/mol
LogP4.87
Rot. Bonds6

About tert-butyl (3R,4R)-4-[4-[[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate

tert-butyl (3R,4R)-4-[4-[[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate (PubChem CID 162370644) has the molecular formula C35H42N6O5 and a molecular weight of 626.76 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[4-[[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[4-[[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate
PubChem CID162370644
Molecular FormulaC35H42N6O5
Molecular Weight626.76 g/mol
Exact Mass626.32
IUPAC Nametert-butyl (3R,4R)-4-[4-[[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate
SMILESCOc1ccc(-n2ncc3c(=O)n(CC4CCN(C(=O)[C@@H]5CCN(C(=O)OC(C)(C)C)C[C@H]5c5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C35H42N6O5/c1-35(2,3)46-34(44)39-19-16-28(30(22-39)25-8-6-5-7-9-25)32(42)38-17-14-24(15-18-38)21-40-23-36-31-29(33(40)43)20-37-41(31)26-10-12-27(45-4)13-11-26/h5-13,20,23-24,28,30H,14-19,21-22H2,1-4H3/t28-,30+/m1/s1
InChIKeyGVTZIYPBRREWMM-DGPALRBDSA-N
XLogP4.87
TPSA111.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.76
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R,4R)-4-[4-[[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate with MolForge

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Related Compounds

6-(3-fluorophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 15990659
5-(4-Methoxyphenyl)-6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 750040
5-(4-methoxyphenethyl)-6-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 2033978
1-(3,4-Dimethylphenyl)-5-(4-methoxyphenyl)-6-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 5307766
5-(4-methoxyphenethyl)-1-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 8031490
tert-butyl 4-[4-[(4-cyclohexylpiperazino)carbonyl]-1-(4-methoxyphenyl)-1H-pyrazol-5-yl]tetrahydro-1(2H)-pyridinecarboxylate
CID 16024096
Tert-butyl 4-[1-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 16024104
5-(4-methoxyphenyl)-6-methyl-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 16194421
5-(4-Ethoxyphenyl)-6-(4-methylphenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 15991090
2-{2-[1-(4-Methoxy-phenyl)-4-oxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl]-acetylamino}-benzoic acid ethyl ester
CID 647961
[1-(4-Methoxy-phenyl)-4-oxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl]-acetic acid benzyl ester
CID 648375
5-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-1-(4-methoxy-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 656026

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[4-[[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[4-[[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate (CID 162370644) is tert-butyl (3R,4R)-4-[4-[[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[4-[[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[4-[[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate is COc1ccc(-n2ncc3c(=O)n(CC4CCN(C(=O)[C@@H]5CCN(C(=O)OC(C)(C)C)C[C@H]5c5ccccc5)CC4)cnc32)cc1.
What is the InChIKey of tert-butyl (3R,4R)-4-[4-[[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate?
The InChIKey is GVTZIYPBRREWMM-DGPALRBDSA-N. The full InChI is InChI=1S/C35H42N6O5/c1-35(2,3)46-34(44)39-19-16-28(30(22-39)25-8-6-5-7-9-25)32(42)38-17-14-24(15-18-38)21-40-23-36-31-29(33(40)43)20-37-41(31)26-10-12-27(45-4)13-11-26/h5-13,20,23-24,28,30H,14-19,21-22H2,1-4H3/t28-,30+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-[4-[[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[4-[[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate has a molecular weight of 626.76 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[4-[[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 162370644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).