(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-(furan-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C32H35N5O5S — CID 172528531

IUPAC(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-(furan-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCN1CCC(COC(=O)c2cc3ccc(CN)nc3n2Cc2cc(NS(=O)(=O)Cc3ccoc3)cc3ccccc23)CC1
InChIInChI=1S/C32H35N5O5S/c1-36-11-8-22(9-12-36)20-42-32(38)30-16-25-6-7-27(17-33)34-31(25)37(30)18-26-15-28(14-24-4-2-3-5-29(24)26)35-43(39,40)21-23-10-13-41-19-23/h2-7,10,13-16,19,22,35H,8-9,11-12,17-18,20-21,33H2,1H3
InChIKeyIDWWAECFJYNHPW-UHFFFAOYSA-N
MW601.73 g/mol
LogP4.73
Rot. Bonds10

About (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-(furan-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-(furan-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528531) has the molecular formula C32H35N5O5S and a molecular weight of 601.73 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-(furan-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-(furan-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID172528531
Molecular FormulaC32H35N5O5S
Molecular Weight601.73 g/mol
Exact Mass601.24
IUPAC Name(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-(furan-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCN1CCC(COC(=O)c2cc3ccc(CN)nc3n2Cc2cc(NS(=O)(=O)Cc3ccoc3)cc3ccccc23)CC1
InChIInChI=1S/C32H35N5O5S/c1-36-11-8-22(9-12-36)20-42-32(38)30-16-25-6-7-27(17-33)34-31(25)37(30)18-26-15-28(14-24-4-2-3-5-29(24)26)35-43(39,40)21-23-10-13-41-19-23/h2-7,10,13-16,19,22,35H,8-9,11-12,17-18,20-21,33H2,1H3
InChIKeyIDWWAECFJYNHPW-UHFFFAOYSA-N
XLogP4.73
TPSA132.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.73
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-(furan-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of (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) is (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-(furan-3-ylmethylsulfonylamino)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-(furan-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-(furan-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is CN1CCC(COC(=O)c2cc3ccc(CN)nc3n2Cc2cc(NS(=O)(=O)Cc3ccoc3)cc3ccccc23)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-(furan-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is IDWWAECFJYNHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O5S/c1-36-11-8-22(9-12-36)20-42-32(38)30-16-25-6-7-27(17-33)34-31(25)37(30)18-26-15-28(14-24-4-2-3-5-29(24)26)35-43(39,40)21-23-10-13-41-19-23/h2-7,10,13-16,19,22,35H,8-9,11-12,17-18,20-21,33H2,1H3.
What are the key properties of (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-(furan-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-(furan-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 601.73 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-(furan-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).