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

C30H41N5O6S — CID 142605132

IUPACtert-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
SMILESCC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCN(C(=O)OC(C)(C)C)CC2)cc(-c2ccc3[nH]c(CO)cc3n2)n1
InChIInChI=1S/C30H41N5O6S/c1-6-22-19-40-14-13-35(22)27-16-20(15-25(33-27)24-8-7-23-26(32-24)17-21(18-36)31-23)30(42(5,38)39)9-11-34(12-10-30)28(37)41-29(2,3)4/h7-8,15-17,22,31,36H,6,9-14,18-19H2,1-5H3/t22-/m0/s1
InChIKeyLJGBUWBQPZNQBB-QFIPXVFZSA-N
MW599.75 g/mol
LogP4.00
Rot. Bonds6

About 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

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 (PubChem CID 142605132) has the molecular formula C30H41N5O6S and a molecular weight of 599.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID142605132
Molecular FormulaC30H41N5O6S
Molecular Weight599.75 g/mol
Exact Mass599.28
IUPAC Nametert-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
SMILESCC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCN(C(=O)OC(C)(C)C)CC2)cc(-c2ccc3[nH]c(CO)cc3n2)n1
InChIInChI=1S/C30H41N5O6S/c1-6-22-19-40-14-13-35(22)27-16-20(15-25(33-27)24-8-7-23-26(32-24)17-21(18-36)31-23)30(42(5,38)39)9-11-34(12-10-30)28(37)41-29(2,3)4/h7-8,15-17,22,31,36H,6,9-14,18-19H2,1-5H3/t22-/m0/s1
InChIKeyLJGBUWBQPZNQBB-QFIPXVFZSA-N
XLogP4.00
TPSA137.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.75
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

[5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid
CID 138688378
1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-ethylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine
CID 138688216
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
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
5-ethyl-4-[6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-(1-methylsulfonylethyl)-2-pyridinyl]morpholin-3-one
CID 155388375
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
sodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride
CID 175050986
N,N-diethyl-1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]methanesulfonamide
CID 155389935
[4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid
CID 68955694
(5S)-5-ethyl-4-[4-(methylsulfonylmethyl)-6-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one
CID 155401602
tert-butyl (3S)-3-ethylmorpholine-4-carboxylate
CID 135215862
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCN(C(=O)OC(C)(C)C)CC2)cc(-c2ccc3[nH]c(CO)cc3n2)n1.
What is the InChIKey of 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?
The InChIKey is LJGBUWBQPZNQBB-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H41N5O6S/c1-6-22-19-40-14-13-35(22)27-16-20(15-25(33-27)24-8-7-23-26(32-24)17-21(18-36)31-23)30(42(5,38)39)9-11-34(12-10-30)28(37)41-29(2,3)4/h7-8,15-17,22,31,36H,6,9-14,18-19H2,1-5H3/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 599.75 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142605132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).