(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C38H50N6O6S — CID 172528848

IUPAC(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCN1CCC(COC(=O)c2cc3ccc(CN)nc3n2Cc2cc(NS(=O)(=O)CC[C@@H]3CCCN3C(=O)OC(C)(C)C)cc3ccccc23)CC1
InChIInChI=1S/C38H50N6O6S/c1-38(2,3)50-37(46)43-16-7-9-32(43)15-19-51(47,48)41-31-20-27-8-5-6-10-33(27)29(21-31)24-44-34(22-28-11-12-30(23-39)40-35(28)44)36(45)49-25-26-13-17-42(4)18-14-26/h5-6,8,10-12,20-22,26,32,41H,7,9,13-19,23-25,39H2,1-4H3/t32-/m0/s1
InChIKeyIANFDTHYMVWKCF-YTTGMZPUSA-N
MW718.92 g/mol
LogP5.73
Rot. Bonds11

About (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528848) has the molecular formula C38H50N6O6S and a molecular weight of 718.92 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID172528848
Molecular FormulaC38H50N6O6S
Molecular Weight718.92 g/mol
Exact Mass718.35
IUPAC Name(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCN1CCC(COC(=O)c2cc3ccc(CN)nc3n2Cc2cc(NS(=O)(=O)CC[C@@H]3CCCN3C(=O)OC(C)(C)C)cc3ccccc23)CC1
InChIInChI=1S/C38H50N6O6S/c1-38(2,3)50-37(46)43-16-7-9-32(43)15-19-51(47,48)41-31-20-27-8-5-6-10-33(27)29(21-31)24-44-34(22-28-11-12-30(23-39)40-35(28)44)36(45)49-25-26-13-17-42(4)18-14-26/h5-6,8,10-12,20-22,26,32,41H,7,9,13-19,23-25,39H2,1-4H3/t32-/m0/s1
InChIKeyIANFDTHYMVWKCF-YTTGMZPUSA-N
XLogP5.73
TPSA149.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.92
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 107700259
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CID 122386269
tert-butyl (2S)-2-[(methoxymethylamino)methyl]pyrrolidine-1-carboxylate;2-methylnaphthalene
CID 142804679
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CID 164875537
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CID 11908656
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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528848) is (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is CN1CCC(COC(=O)c2cc3ccc(CN)nc3n2Cc2cc(NS(=O)(=O)CC[C@@H]3CCCN3C(=O)OC(C)(C)C)cc3ccccc23)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is IANFDTHYMVWKCF-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H50N6O6S/c1-38(2,3)50-37(46)43-16-7-9-32(43)15-19-51(47,48)41-31-20-27-8-5-6-10-33(27)29(21-31)24-44-34(22-28-11-12-30(23-39)40-35(28)44)36(45)49-25-26-13-17-42(4)18-14-26/h5-6,8,10-12,20-22,26,32,41H,7,9,13-19,23-25,39H2,1-4H3/t32-/m0/s1.
What are the key properties of (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 718.92 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).