tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C27H36N6O4 — CID 122497071

IUPACtert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C27H36N6O4/c1-17(19-12-25(34)28-13-19)36-24-11-18(10-23-22(24)16-31(5)30-23)20-14-29-33(15-20)21-6-8-32(9-7-21)26(35)37-27(2,3)4/h10-11,14-17,19,21H,6-9,12-13H2,1-5H3,(H,28,34)/t17-,19-/m1/s1
InChIKeyPCNXTHMHMIKMTG-IEBWSBKVSA-N
MW508.62 g/mol
LogP3.91
Rot. Bonds5

About tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 122497071) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID122497071
Molecular FormulaC27H36N6O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Nametert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C27H36N6O4/c1-17(19-12-25(34)28-13-19)36-24-11-18(10-23-22(24)16-31(5)30-23)20-14-29-33(15-20)21-6-8-32(9-7-21)26(35)37-27(2,3)4/h10-11,14-17,19,21H,6-9,12-13H2,1-5H3,(H,28,34)/t17-,19-/m1/s1
InChIKeyPCNXTHMHMIKMTG-IEBWSBKVSA-N
XLogP3.91
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 122497071) is tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.
What is the InChIKey of tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is PCNXTHMHMIKMTG-IEBWSBKVSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-17(19-12-25(34)28-13-19)36-24-11-18(10-23-22(24)16-31(5)30-23)20-14-29-33(15-20)21-6-8-32(9-7-21)26(35)37-27(2,3)4/h10-11,14-17,19,21H,6-9,12-13H2,1-5H3,(H,28,34)/t17-,19-/m1/s1.
What are the key properties of tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122497071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).