[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C34H39N5O5S2 — CID 172528738

IUPAC[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCN1CCC[C@H](COC(=O)c2cc3ccc(CN)nc3n2Cc2cc(NS(=O)(=O)Cc3ccsc3)cc3ccccc23)C1
InChIInChI=1S/C34H39N5O5S2/c1-43-13-12-38-11-4-5-24(19-38)21-44-34(40)32-17-27-8-9-29(18-35)36-33(27)39(32)20-28-16-30(15-26-6-2-3-7-31(26)28)37-46(41,42)23-25-10-14-45-22-25/h2-3,6-10,14-17,22,24,37H,4-5,11-13,18-21,23,35H2,1H3/t24-/m0/s1
InChIKeyPJOSMELHOWURDB-DEOSSOPVSA-N
MW661.85 g/mol
LogP5.22
Rot. Bonds13

About [(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528738) has the molecular formula C34H39N5O5S2 and a molecular weight of 661.85 g/mol. Its IUPAC name is [(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID172528738
Molecular FormulaC34H39N5O5S2
Molecular Weight661.85 g/mol
Exact Mass661.24
IUPAC Name[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCN1CCC[C@H](COC(=O)c2cc3ccc(CN)nc3n2Cc2cc(NS(=O)(=O)Cc3ccsc3)cc3ccccc23)C1
InChIInChI=1S/C34H39N5O5S2/c1-43-13-12-38-11-4-5-24(19-38)21-44-34(40)32-17-27-8-9-29(18-35)36-33(27)39(32)20-28-16-30(15-26-6-2-3-7-31(26)28)37-46(41,42)23-25-10-14-45-22-25/h2-3,6-10,14-17,22,24,37H,4-5,11-13,18-21,23,35H2,1H3/t24-/m0/s1
InChIKeyPJOSMELHOWURDB-DEOSSOPVSA-N
XLogP5.22
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.85
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of [(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528738) is [(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for [(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for [(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is COCCN1CCC[C@H](COC(=O)c2cc3ccc(CN)nc3n2Cc2cc(NS(=O)(=O)Cc3ccsc3)cc3ccccc23)C1.
What is the InChIKey of [(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is PJOSMELHOWURDB-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H39N5O5S2/c1-43-13-12-38-11-4-5-24(19-38)21-44-34(40)32-17-27-8-9-29(18-35)36-33(27)39(32)20-28-16-30(15-26-6-2-3-7-31(26)28)37-46(41,42)23-25-10-14-45-22-25/h2-3,6-10,14-17,22,24,37H,4-5,11-13,18-21,23,35H2,1H3/t24-/m0/s1.
What are the key properties of [(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 661.85 g/mol, XLogP of 5.22, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).