tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyrazolo[4,5-b]pyrazine-1-carboxylate

C30H36Cl2N8O4 — CID 153300163

IUPACtert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyrazolo[4,5-b]pyrazine-1-carboxylate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2nc3c(nc2-c2ccn[nH]2)c(-c2cccc(Cl)c2Cl)nn3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H36Cl2N8O4/c1-28(2,3)43-26(41)36-30(7)12-15-39(16-13-30)24-22(19-11-14-33-37-19)34-23-21(17-9-8-10-18(31)20(17)32)38-40(25(23)35-24)27(42)44-29(4,5)6/h8-11,14H,12-13,15-16H2,1-7H3,(H,33,37)(H,36,41)
InChIKeyUUIMWTGMNMEJAN-UHFFFAOYSA-N
MW643.58 g/mol
LogP6.86
Rot. Bonds4

About tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyrazolo[4,5-b]pyrazine-1-carboxylate

tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyrazolo[4,5-b]pyrazine-1-carboxylate (PubChem CID 153300163) has the molecular formula C30H36Cl2N8O4 and a molecular weight of 643.58 g/mol. Its IUPAC name is tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyrazolo[4,5-b]pyrazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyrazolo[4,5-b]pyrazine-1-carboxylate
PubChem CID153300163
Molecular FormulaC30H36Cl2N8O4
Molecular Weight643.58 g/mol
Exact Mass642.22
IUPAC Nametert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyrazolo[4,5-b]pyrazine-1-carboxylate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2nc3c(nc2-c2ccn[nH]2)c(-c2cccc(Cl)c2Cl)nn3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H36Cl2N8O4/c1-28(2,3)43-26(41)36-30(7)12-15-39(16-13-30)24-22(19-11-14-33-37-19)34-23-21(17-9-8-10-18(31)20(17)32)38-40(25(23)35-24)27(42)44-29(4,5)6/h8-11,14H,12-13,15-16H2,1-7H3,(H,33,37)(H,36,41)
InChIKeyUUIMWTGMNMEJAN-UHFFFAOYSA-N
XLogP6.86
TPSA140.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.58
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyrazolo[4,5-b]pyrazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyrazolo[4,5-b]pyrazine-1-carboxylate (CID 153300163) is tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyrazolo[4,5-b]pyrazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyrazolo[4,5-b]pyrazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyrazolo[4,5-b]pyrazine-1-carboxylate is CC1(NC(=O)OC(C)(C)C)CCN(c2nc3c(nc2-c2ccn[nH]2)c(-c2cccc(Cl)c2Cl)nn3C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyrazolo[4,5-b]pyrazine-1-carboxylate?
The InChIKey is UUIMWTGMNMEJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N8O4/c1-28(2,3)43-26(41)36-30(7)12-15-39(16-13-30)24-22(19-11-14-33-37-19)34-23-21(17-9-8-10-18(31)20(17)32)38-40(25(23)35-24)27(42)44-29(4,5)6/h8-11,14H,12-13,15-16H2,1-7H3,(H,33,37)(H,36,41).
What are the key properties of tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyrazolo[4,5-b]pyrazine-1-carboxylate?
tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyrazolo[4,5-b]pyrazine-1-carboxylate has a molecular weight of 643.58 g/mol, XLogP of 6.86, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyrazolo[4,5-b]pyrazine-1-carboxylate is sourced from PubChem (CID 153300163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).