2-piperidin-1-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C34H37N5O4S — CID 172528619

IUPAC2-piperidin-1-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESNCc1ccc2cc(C(=O)OCCN3CCCCC3)n(Cc3cc(NS(=O)(=O)Cc4ccccc4)cc4ccccc34)c2n1
InChIInChI=1S/C34H37N5O4S/c35-22-29-14-13-27-21-32(34(40)43-18-17-38-15-7-2-8-16-38)39(33(27)36-29)23-28-20-30(19-26-11-5-6-12-31(26)28)37-44(41,42)24-25-9-3-1-4-10-25/h1,3-6,9-14,19-21,37H,2,7-8,15-18,22-24,35H2
InChIKeyCYKYUDTZQOWYGO-UHFFFAOYSA-N
MW611.77 g/mol
LogP5.28
Rot. Bonds11

About 2-piperidin-1-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

2-piperidin-1-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528619) has the molecular formula C34H37N5O4S and a molecular weight of 611.77 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID172528619
Molecular FormulaC34H37N5O4S
Molecular Weight611.77 g/mol
Exact Mass611.26
IUPAC Name2-piperidin-1-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESNCc1ccc2cc(C(=O)OCCN3CCCCC3)n(Cc3cc(NS(=O)(=O)Cc4ccccc4)cc4ccccc34)c2n1
InChIInChI=1S/C34H37N5O4S/c35-22-29-14-13-27-21-32(34(40)43-18-17-38-15-7-2-8-16-38)39(33(27)36-29)23-28-20-30(19-26-11-5-6-12-31(26)28)37-44(41,42)24-25-9-3-1-4-10-25/h1,3-6,9-14,19-21,37H,2,7-8,15-18,22-24,35H2
InChIKeyCYKYUDTZQOWYGO-UHFFFAOYSA-N
XLogP5.28
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(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
(1-propan-2-ylimidazol-2-yl)methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172528694
(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-(furan-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172528531
2-(methylamino)ethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172528540
[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172528830
2-[acetyl(methyl)amino]ethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172528756
6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 172528857
6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 172528745
ethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172528483
2-piperidin-1-ylethyl 2-hydroxybenzoate
CID 12633972
(2S)-3-phenyl-2-(2-piperidin-1-ylethoxyamino)propanoic acid
CID 54418063
2-piperidin-1-ylethyl 2-chlorobenzoate;hydrochloride
CID 6602660

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of 2-piperidin-1-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528619) is 2-piperidin-1-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for 2-piperidin-1-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for 2-piperidin-1-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is NCc1ccc2cc(C(=O)OCCN3CCCCC3)n(Cc3cc(NS(=O)(=O)Cc4ccccc4)cc4ccccc34)c2n1.
What is the InChIKey of 2-piperidin-1-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is CYKYUDTZQOWYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4S/c35-22-29-14-13-27-21-32(34(40)43-18-17-38-15-7-2-8-16-38)39(33(27)36-29)23-28-20-30(19-26-11-5-6-12-31(26)28)37-44(41,42)24-25-9-3-1-4-10-25/h1,3-6,9-14,19-21,37H,2,7-8,15-18,22-24,35H2.
What are the key properties of 2-piperidin-1-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
2-piperidin-1-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 611.77 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).