tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate

C35H48FN5O6 — CID 118364318

IUPACtert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCOC[C@@H]1CN(C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)C(=O)CO1
InChIInChI=1S/C35H48FN5O6/c1-23-15-38(27(17-40(23)33(44)47-34(2,3)4)16-39-18-28(20-45-7)46-21-31(39)43)19-30(42)41-22-35(5,6)32-29(41)13-25(14-37-32)12-24-8-10-26(36)11-9-24/h8-11,13-14,23,27-28H,12,15-22H2,1-7H3/t23-,27+,28+/m1/s1
InChIKeyXDELWFPNFIHVDD-UIUQJESISA-N
MW653.80 g/mol
LogP3.62
Rot. Bonds8

About tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 118364318) has the molecular formula C35H48FN5O6 and a molecular weight of 653.80 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID118364318
Molecular FormulaC35H48FN5O6
Molecular Weight653.80 g/mol
Exact Mass653.36
IUPAC Nametert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCOC[C@@H]1CN(C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)C(=O)CO1
InChIInChI=1S/C35H48FN5O6/c1-23-15-38(27(17-40(23)33(44)47-34(2,3)4)16-39-18-28(20-45-7)46-21-31(39)43)19-30(42)41-22-35(5,6)32-29(41)13-25(14-37-32)12-24-8-10-26(36)11-9-24/h8-11,13-14,23,27-28H,12,15-22H2,1-7H3/t23-,27+,28+/m1/s1
InChIKeyXDELWFPNFIHVDD-UIUQJESISA-N
XLogP3.62
TPSA104.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.80
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1,4-oxazepan-4-yl)methyl]piperazine-1-carboxylate
CID 118364257
tert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 90102846
tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 70981774
tert-butyl (2R,5S)-5-[[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 154440906
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 154278451
tert-butyl (2R,5S)-5-[(2-cyanomorpholin-4-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 154060859
tert-butyl (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 70981610
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[2-(trifluoromethyl)imidazol-1-yl]methyl]piperazine-1-carboxylate
CID 90102523
tert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate
CID 155408195
tert-butyl (2R,5S)-5-[(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)methyl]-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 90102756
tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 90102632
tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 86724042

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate (CID 118364318) is tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate is COC[C@@H]1CN(C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)C(=O)CO1.
What is the InChIKey of tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is XDELWFPNFIHVDD-UIUQJESISA-N. The full InChI is InChI=1S/C35H48FN5O6/c1-23-15-38(27(17-40(23)33(44)47-34(2,3)4)16-39-18-28(20-45-7)46-21-31(39)43)19-30(42)41-22-35(5,6)32-29(41)13-25(14-37-32)12-24-8-10-26(36)11-9-24/h8-11,13-14,23,27-28H,12,15-22H2,1-7H3/t23-,27+,28+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 653.80 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118364318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).