morpholin-3-ylmethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C34H37N5O5S — CID 172528716

IUPACmorpholin-3-ylmethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCc1cccc(C)c1CS(=O)(=O)Nc1cc(Cn2c(C(=O)OCC3COCCN3)cc3ccc(CN)nc32)c2ccccc2c1
InChIInChI=1S/C34H37N5O5S/c1-22-6-5-7-23(2)31(22)21-45(41,42)38-28-14-24-8-3-4-9-30(24)26(15-28)18-39-32(16-25-10-11-27(17-35)37-33(25)39)34(40)44-20-29-19-43-13-12-36-29/h3-11,14-16,29,36,38H,12-13,17-21,35H2,1-2H3
InChIKeyWKUWFUJISGFTGT-UHFFFAOYSA-N
MW627.77 g/mol
LogP4.40
Rot. Bonds10

About morpholin-3-ylmethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

morpholin-3-ylmethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528716) has the molecular formula C34H37N5O5S and a molecular weight of 627.77 g/mol. Its IUPAC name is morpholin-3-ylmethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemorpholin-3-ylmethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID172528716
Molecular FormulaC34H37N5O5S
Molecular Weight627.77 g/mol
Exact Mass627.25
IUPAC Namemorpholin-3-ylmethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCc1cccc(C)c1CS(=O)(=O)Nc1cc(Cn2c(C(=O)OCC3COCCN3)cc3ccc(CN)nc32)c2ccccc2c1
InChIInChI=1S/C34H37N5O5S/c1-22-6-5-7-23(2)31(22)21-45(41,42)38-28-14-24-8-3-4-9-30(24)26(15-28)18-39-32(16-25-10-11-27(17-35)37-33(25)39)34(40)44-20-29-19-43-13-12-36-29/h3-11,14-16,29,36,38H,12-13,17-21,35H2,1-2H3
InChIKeyWKUWFUJISGFTGT-UHFFFAOYSA-N
XLogP4.40
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.77
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of morpholin-3-ylmethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of morpholin-3-ylmethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528716) is morpholin-3-ylmethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for morpholin-3-ylmethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for morpholin-3-ylmethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is Cc1cccc(C)c1CS(=O)(=O)Nc1cc(Cn2c(C(=O)OCC3COCCN3)cc3ccc(CN)nc32)c2ccccc2c1.
What is the InChIKey of morpholin-3-ylmethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is WKUWFUJISGFTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O5S/c1-22-6-5-7-23(2)31(22)21-45(41,42)38-28-14-24-8-3-4-9-30(24)26(15-28)18-39-32(16-25-10-11-27(17-35)37-33(25)39)34(40)44-20-29-19-43-13-12-36-29/h3-11,14-16,29,36,38H,12-13,17-21,35H2,1-2H3.
What are the key properties of morpholin-3-ylmethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
morpholin-3-ylmethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 627.77 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-3-ylmethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).