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

C32H42N6O3 — CID 162725327

IUPACtert-butyl 4-[4-[4-[(1-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-5-yl)methyl]-3-methylphenyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ccncc2N2CCN(C(=O)OC(C)(C)C)CC2)ccc1CN1CCc2c(cnn2C(C)(C)C)C1=O
InChIInChI=1S/C32H42N6O3/c1-22-18-23(8-9-24(22)21-37-13-11-27-26(29(37)39)19-34-38(27)31(2,3)4)25-10-12-33-20-28(25)35-14-16-36(17-15-35)30(40)41-32(5,6)7/h8-10,12,18-20H,11,13-17,21H2,1-7H3
InChIKeySCYYTEIJZKMAJD-UHFFFAOYSA-N
MW558.73 g/mol
LogP5.26
Rot. Bonds4

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

tert-butyl 4-[4-[4-[(1-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-5-yl)methyl]-3-methylphenyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 162725327) has the molecular formula C32H42N6O3 and a molecular weight of 558.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[(1-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-5-yl)methyl]-3-methylphenyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[(1-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-5-yl)methyl]-3-methylphenyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID162725327
Molecular FormulaC32H42N6O3
Molecular Weight558.73 g/mol
Exact Mass558.33
IUPAC Nametert-butyl 4-[4-[4-[(1-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-5-yl)methyl]-3-methylphenyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ccncc2N2CCN(C(=O)OC(C)(C)C)CC2)ccc1CN1CCc2c(cnn2C(C)(C)C)C1=O
InChIInChI=1S/C32H42N6O3/c1-22-18-23(8-9-24(22)21-37-13-11-27-26(29(37)39)19-34-38(27)31(2,3)4)25-10-12-33-20-28(25)35-14-16-36(17-15-35)30(40)41-32(5,6)7/h8-10,12,18-20H,11,13-17,21H2,1-7H3
InChIKeySCYYTEIJZKMAJD-UHFFFAOYSA-N
XLogP5.26
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
(2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate
CID 123766258
tert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 162725233
tert-butyl 4-[4-amino-5-methyl-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate
CID 165124623
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-[2-(4-methyl-3-pyridinyl)ethyl]piperazine-1-carboxylate
CID 172908006
3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 107877070
5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 162725093
tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate
CID 162725315
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate
CID 170576656
tert-butyl 4-oxospiro[3H-pyrano[2,3-c]pyridine-2,4'-piperidine]-1'-carboxylate
CID 126638043

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[(1-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-5-yl)methyl]-3-methylphenyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[(1-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-5-yl)methyl]-3-methylphenyl]-3-pyridinyl]piperazine-1-carboxylate (CID 162725327) is tert-butyl 4-[4-[4-[(1-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-5-yl)methyl]-3-methylphenyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[(1-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-5-yl)methyl]-3-methylphenyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[(1-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-5-yl)methyl]-3-methylphenyl]-3-pyridinyl]piperazine-1-carboxylate is Cc1cc(-c2ccncc2N2CCN(C(=O)OC(C)(C)C)CC2)ccc1CN1CCc2c(cnn2C(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 4-[4-[4-[(1-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-5-yl)methyl]-3-methylphenyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is SCYYTEIJZKMAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O3/c1-22-18-23(8-9-24(22)21-37-13-11-27-26(29(37)39)19-34-38(27)31(2,3)4)25-10-12-33-20-28(25)35-14-16-36(17-15-35)30(40)41-32(5,6)7/h8-10,12,18-20H,11,13-17,21H2,1-7H3.
What are the key properties of tert-butyl 4-[4-[4-[(1-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-5-yl)methyl]-3-methylphenyl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[(1-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-5-yl)methyl]-3-methylphenyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 558.73 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[(1-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-5-yl)methyl]-3-methylphenyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 162725327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).