tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

C29H34N8O6 — CID 142485024

IUPACtert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1ccc(Cn2nc(Oc3cccnc3[N+](=O)[O-])c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C29H34N8O6/c1-28(2,3)43-27(38)33-29(4)12-15-35(16-13-29)22-17-31-23-25(32-22)36(18-19-8-10-20(41-5)11-9-19)34-26(23)42-21-7-6-14-30-24(21)37(39)40/h6-11,14,17H,12-13,15-16,18H2,1-5H3,(H,33,38)
InChIKeyGXMZHDQCKLDHIQ-UHFFFAOYSA-N
MW590.64 g/mol
LogP4.86
Rot. Bonds8

About tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 142485024) has the molecular formula C29H34N8O6 and a molecular weight of 590.64 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID142485024
Molecular FormulaC29H34N8O6
Molecular Weight590.64 g/mol
Exact Mass590.26
IUPAC Nametert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1ccc(Cn2nc(Oc3cccnc3[N+](=O)[O-])c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C29H34N8O6/c1-28(2,3)43-27(38)33-29(4)12-15-35(16-13-29)22-17-31-23-25(32-22)36(18-19-8-10-20(41-5)11-9-19)34-26(23)42-21-7-6-14-30-24(21)37(39)40/h6-11,14,17H,12-13,15-16,18H2,1-5H3,(H,33,38)
InChIKeyGXMZHDQCKLDHIQ-UHFFFAOYSA-N
XLogP4.86
TPSA159.66 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine
CID 25064730
Tyk2-IN-14
CID 138560421
7-methoxy-N-((6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)-1,5-naphthyridin-4-amine
CID 57691231
7-methoxy-N-[1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)cyclopropyl]-1,5-naphthyridin-4-amine
CID 57691288
N-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-yl)-6-(4-(2-morpholinoethoxy)phenyl)imidazo[1,2-b]pyridazin-8-amine
CID 71526700
tert-butyl [2-({2-[1-(4-ethoxy-2,6-difluorobenzyl)-1H-indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl}oxy)ethyl]carbamate
CID 86732469
US10266548, Example 4-11
CID 89495304
3-[5-[8-morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 136942074
4-methyl-5-[3-methyl-7-[[6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridazin-3-yl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile
CID 138571633
4-Methyl-5-[3-methyl-7-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile
CID 138571635
US10144734, Example 666
CID 134435550
US10144734, Example 667
CID 134436333

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 142485024) is tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is COc1ccc(Cn2nc(Oc3cccnc3[N+](=O)[O-])c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.
What is the InChIKey of tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is GXMZHDQCKLDHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O6/c1-28(2,3)43-27(38)33-29(4)12-15-35(16-13-29)22-17-31-23-25(32-22)36(18-19-8-10-20(41-5)11-9-19)34-26(23)42-21-7-6-14-30-24(21)37(39)40/h6-11,14,17H,12-13,15-16,18H2,1-5H3,(H,33,38).
What are the key properties of tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 590.64 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[(2-nitro-3-pyridinyl)oxy]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 142485024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).