tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate

C27H35N5O6S — CID 164945823

IUPACtert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
SMILESCC[C@@H]1COCC(=O)N1c1cc(CS(C)(=O)=O)cc(-c2ccc3[nH]c(CN(C)C(=O)OC(C)(C)C)cc3n2)n1
InChIInChI=1S/C27H35N5O6S/c1-7-19-14-37-15-25(33)32(19)24-11-17(16-39(6,35)36)10-22(30-24)21-9-8-20-23(29-21)12-18(28-20)13-31(5)26(34)38-27(2,3)4/h8-12,19,28H,7,13-16H2,1-6H3/t19-/m1/s1
InChIKeyFJIDAEKNYZDONH-LJQANCHMSA-N
MW557.67 g/mol
LogP3.68
Rot. Bonds7

About tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate (PubChem CID 164945823) has the molecular formula C27H35N5O6S and a molecular weight of 557.67 g/mol. Its IUPAC name is tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
PubChem CID164945823
Molecular FormulaC27H35N5O6S
Molecular Weight557.67 g/mol
Exact Mass557.23
IUPAC Nametert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
SMILESCC[C@@H]1COCC(=O)N1c1cc(CS(C)(=O)=O)cc(-c2ccc3[nH]c(CN(C)C(=O)OC(C)(C)C)cc3n2)n1
InChIInChI=1S/C27H35N5O6S/c1-7-19-14-37-15-25(33)32(19)24-11-17(16-39(6,35)36)10-22(30-24)21-9-8-20-23(29-21)12-18(28-20)13-31(5)26(34)38-27(2,3)4/h8-12,19,28H,7,13-16H2,1-6H3/t19-/m1/s1
InChIKeyFJIDAEKNYZDONH-LJQANCHMSA-N
XLogP3.68
TPSA134.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
CID 164945822
N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
CID 138688537
tert-butyl 4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]-4-methylsulfonylpiperidine-1-carboxylate
CID 142605132
tert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
CID 155401770
[2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid
CID 155390105
tert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
CID 164945809
tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate
CID 164881466
1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 155401831
4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide
CID 142605100
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CID 123459626
tert-butyl N-[(6-amino-1H-benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 163397661
tert-butyl N-methyl-N-(2-methylsulfonylethyl)carbamate
CID 23061773

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate (CID 164945823) is tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate is CC[C@@H]1COCC(=O)N1c1cc(CS(C)(=O)=O)cc(-c2ccc3[nH]c(CN(C)C(=O)OC(C)(C)C)cc3n2)n1.
What is the InChIKey of tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?
The InChIKey is FJIDAEKNYZDONH-LJQANCHMSA-N. The full InChI is InChI=1S/C27H35N5O6S/c1-7-19-14-37-15-25(33)32(19)24-11-17(16-39(6,35)36)10-22(30-24)21-9-8-20-23(29-21)12-18(28-20)13-31(5)26(34)38-27(2,3)4/h8-12,19,28H,7,13-16H2,1-6H3/t19-/m1/s1.
What are the key properties of tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 557.67 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 164945823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).