tert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate

C30H40Cl2N6O2 — CID 134324858

IUPACtert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(C4CCCN(C(=O)OC(C)(C)C)C4)C(C)C3)cnc12
InChIInChI=1S/C30H40Cl2N6O2/c1-18-16-36(13-11-23(18)21-8-7-12-37(17-21)29(39)40-30(4,5)6)26-15-33-27-19(2)35-38(28(27)34-26)20(3)24-10-9-22(31)14-25(24)32/h9-10,14-15,18,20-21,23H,7-8,11-13,16-17H2,1-6H3/t18?,20-,21?,23?/m1/s1
InChIKeyBWEQBKADQYIRGY-SSQZOQCFSA-N
MW587.60 g/mol
LogP7.16
Rot. Bonds4

About tert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate

tert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate (PubChem CID 134324858) has the molecular formula C30H40Cl2N6O2 and a molecular weight of 587.60 g/mol. Its IUPAC name is tert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate
PubChem CID134324858
Molecular FormulaC30H40Cl2N6O2
Molecular Weight587.60 g/mol
Exact Mass586.26
IUPAC Nametert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(C4CCCN(C(=O)OC(C)(C)C)C4)C(C)C3)cnc12
InChIInChI=1S/C30H40Cl2N6O2/c1-18-16-36(13-11-23(18)21-8-7-12-37(17-21)29(39)40-30(4,5)6)26-15-33-27-19(2)35-38(28(27)34-26)20(3)24-10-9-22(31)14-25(24)32/h9-10,14-15,18,20-21,23H,7-8,11-13,16-17H2,1-6H3/t18?,20-,21?,23?/m1/s1
InChIKeyBWEQBKADQYIRGY-SSQZOQCFSA-N
XLogP7.16
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(1-ethylpiperidin-3-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine
CID 134335360
3-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-1-yl]propanoic acid
CID 134325071
2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid
CID 134335281
2-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propan-2-ol
CID 134335343
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane
CID 142303135
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine
CID 134324944
1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
CID 134325280
N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide
CID 134225231
ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate
CID 135353198
[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol
CID 134335342
3-[(3R)-3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid
CID 134210632
ethyl 3-[(3S)-1-[(3S,4R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoate
CID 134339531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate (CID 134324858) is tert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(C4CCCN(C(=O)OC(C)(C)C)C4)C(C)C3)cnc12.
What is the InChIKey of tert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is BWEQBKADQYIRGY-SSQZOQCFSA-N. The full InChI is InChI=1S/C30H40Cl2N6O2/c1-18-16-36(13-11-23(18)21-8-7-12-37(17-21)29(39)40-30(4,5)6)26-15-33-27-19(2)35-38(28(27)34-26)20(3)24-10-9-22(31)14-25(24)32/h9-10,14-15,18,20-21,23H,7-8,11-13,16-17H2,1-6H3/t18?,20-,21?,23?/m1/s1.
What are the key properties of tert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 587.60 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134324858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).