tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate

C25H39N5O5 — CID 171480234

IUPACtert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3cn(C4CCCCO4)nc23)[C@@H]([C@@H](C)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H39N5O5/c1-7-17-13-29(19(16(2)31)14-28(17)24(33)35-25(3,4)5)18-12-21(32)27(6)20-15-30(26-23(18)20)22-10-8-9-11-34-22/h12,15-17,19,22,31H,7-11,13-14H2,1-6H3/t16-,17-,19-,22?/m1/s1
InChIKeyDNGMFMNBCHCXCM-XGMXGMPHSA-N
MW489.62 g/mol
LogP3.02
Rot. Bonds4

About tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate

tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate (PubChem CID 171480234) has the molecular formula C25H39N5O5 and a molecular weight of 489.62 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate
PubChem CID171480234
Molecular FormulaC25H39N5O5
Molecular Weight489.62 g/mol
Exact Mass489.30
IUPAC Nametert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate
SMILESCC[C@@H]1CN(c2cc(=O)n(C)c3cn(C4CCCCO4)nc23)[C@@H]([C@@H](C)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H39N5O5/c1-7-17-13-29(19(16(2)31)14-28(17)24(33)35-25(3,4)5)18-12-21(32)27(6)20-15-30(26-23(18)20)22-10-8-9-11-34-22/h12,15-17,19,22,31H,7-11,13-14H2,1-6H3/t16-,17-,19-,22?/m1/s1
InChIKeyDNGMFMNBCHCXCM-XGMXGMPHSA-N
XLogP3.02
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate (CID 171480234) is tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate is CC[C@@H]1CN(c2cc(=O)n(C)c3cn(C4CCCCO4)nc23)[C@@H]([C@@H](C)O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate?
The InChIKey is DNGMFMNBCHCXCM-XGMXGMPHSA-N. The full InChI is InChI=1S/C25H39N5O5/c1-7-17-13-29(19(16(2)31)14-28(17)24(33)35-25(3,4)5)18-12-21(32)27(6)20-15-30(26-23(18)20)22-10-8-9-11-34-22/h12,15-17,19,22,31H,7-11,13-14H2,1-6H3/t16-,17-,19-,22?/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate?
tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171480234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).