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

C30H31N5O5S2 — CID 172528594

IUPACmorpholin-2-ylmethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESNCc1ccc2cc(C(=O)OCC3CNCCO3)n(Cc3cc(NS(=O)(=O)Cc4ccsc4)cc4ccccc34)c2n1
InChIInChI=1S/C30H31N5O5S2/c31-14-24-6-5-22-13-28(30(36)40-17-26-15-32-8-9-39-26)35(29(22)33-24)16-23-12-25(11-21-3-1-2-4-27(21)23)34-42(37,38)19-20-7-10-41-18-20/h1-7,10-13,18,26,32,34H,8-9,14-17,19,31H2
InChIKeyUREKBNOFFNEQGB-UHFFFAOYSA-N
MW605.74 g/mol
LogP3.85
Rot. Bonds10

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

morpholin-2-ylmethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528594) has the molecular formula C30H31N5O5S2 and a molecular weight of 605.74 g/mol. Its IUPAC name is morpholin-2-ylmethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemorpholin-2-ylmethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID172528594
Molecular FormulaC30H31N5O5S2
Molecular Weight605.74 g/mol
Exact Mass605.18
IUPAC Namemorpholin-2-ylmethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESNCc1ccc2cc(C(=O)OCC3CNCCO3)n(Cc3cc(NS(=O)(=O)Cc4ccsc4)cc4ccccc34)c2n1
InChIInChI=1S/C30H31N5O5S2/c31-14-24-6-5-22-13-28(30(36)40-17-26-15-32-8-9-39-26)35(29(22)33-24)16-23-12-25(11-21-3-1-2-4-27(21)23)34-42(37,38)19-20-7-10-41-18-20/h1-7,10-13,18,26,32,34H,8-9,14-17,19,31H2
InChIKeyUREKBNOFFNEQGB-UHFFFAOYSA-N
XLogP3.85
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.74
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of morpholin-2-ylmethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of morpholin-2-ylmethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528594) is morpholin-2-ylmethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for morpholin-2-ylmethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for morpholin-2-ylmethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is NCc1ccc2cc(C(=O)OCC3CNCCO3)n(Cc3cc(NS(=O)(=O)Cc4ccsc4)cc4ccccc34)c2n1.
What is the InChIKey of morpholin-2-ylmethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is UREKBNOFFNEQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S2/c31-14-24-6-5-22-13-28(30(36)40-17-26-15-32-8-9-39-26)35(29(22)33-24)16-23-12-25(11-21-3-1-2-4-27(21)23)34-42(37,38)19-20-7-10-41-18-20/h1-7,10-13,18,26,32,34H,8-9,14-17,19,31H2.
What are the key properties of morpholin-2-ylmethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
morpholin-2-ylmethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 605.74 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-2-ylmethyl 6-(aminomethyl)-1-[[3-(thiophen-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).