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

C34H37N5O4S — CID 172528502

IUPAC2-piperidin-2-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESNCc1ccc2cc(C(=O)OCCC3CCCCN3)n(Cc3cc(NS(=O)(=O)Cc4ccccc4)cc4ccccc34)c2n1
InChIInChI=1S/C34H37N5O4S/c35-21-29-14-13-26-20-32(34(40)43-17-15-28-11-6-7-16-36-28)39(33(26)37-29)22-27-19-30(18-25-10-4-5-12-31(25)27)38-44(41,42)23-24-8-2-1-3-9-24/h1-5,8-10,12-14,18-20,28,36,38H,6-7,11,15-17,21-23,35H2
InChIKeyIXOLKGZITJZELY-UHFFFAOYSA-N
MW611.77 g/mol
LogP5.33
Rot. Bonds11

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

2-piperidin-2-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528502) has the molecular formula C34H37N5O4S and a molecular weight of 611.77 g/mol. Its IUPAC name is 2-piperidin-2-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-piperidin-2-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID172528502
Molecular FormulaC34H37N5O4S
Molecular Weight611.77 g/mol
Exact Mass611.26
IUPAC Name2-piperidin-2-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESNCc1ccc2cc(C(=O)OCCC3CCCCN3)n(Cc3cc(NS(=O)(=O)Cc4ccccc4)cc4ccccc34)c2n1
InChIInChI=1S/C34H37N5O4S/c35-21-29-14-13-26-20-32(34(40)43-17-15-28-11-6-7-16-36-28)39(33(26)37-29)22-27-19-30(18-25-10-4-5-12-31(25)27)38-44(41,42)23-24-8-2-1-3-9-24/h1-5,8-10,12-14,18-20,28,36,38H,6-7,11,15-17,21-23,35H2
InChIKeyIXOLKGZITJZELY-UHFFFAOYSA-N
XLogP5.33
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-2-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of 2-piperidin-2-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528502) is 2-piperidin-2-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-2-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for 2-piperidin-2-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is NCc1ccc2cc(C(=O)OCCC3CCCCN3)n(Cc3cc(NS(=O)(=O)Cc4ccccc4)cc4ccccc34)c2n1.
What is the InChIKey of 2-piperidin-2-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is IXOLKGZITJZELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4S/c35-21-29-14-13-26-20-32(34(40)43-17-15-28-11-6-7-16-36-28)39(33(26)37-29)22-27-19-30(18-25-10-4-5-12-31(25)27)38-44(41,42)23-24-8-2-1-3-9-24/h1-5,8-10,12-14,18-20,28,36,38H,6-7,11,15-17,21-23,35H2.
What are the key properties of 2-piperidin-2-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
2-piperidin-2-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 5.33, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-2-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).