1-[[4-[3-(2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol

C33H31N5O4S — CID 175864003

IUPAC1-[[4-[3-(2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnc4oc(C)nc4c3)c3cc(-c4ccc(CN5CCCC(O)C5)cc4)cnc32)cc1
InChIInChI=1S/C33H31N5O4S/c1-21-5-11-28(12-6-21)43(40,41)38-20-30(26-15-31-33(35-17-26)42-22(2)36-31)29-14-25(16-34-32(29)38)24-9-7-23(8-10-24)18-37-13-3-4-27(39)19-37/h5-12,14-17,20,27,39H,3-4,13,18-19H2,1-2H3
InChIKeySJFHEEIRDUKIES-UHFFFAOYSA-N
MW593.71 g/mol
LogP5.72
Rot. Bonds6

About 1-[[4-[3-(2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol

1-[[4-[3-(2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol (PubChem CID 175864003) has the molecular formula C33H31N5O4S and a molecular weight of 593.71 g/mol. Its IUPAC name is 1-[[4-[3-(2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[[4-[3-(2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol
PubChem CID175864003
Molecular FormulaC33H31N5O4S
Molecular Weight593.71 g/mol
Exact Mass593.21
IUPAC Name1-[[4-[3-(2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnc4oc(C)nc4c3)c3cc(-c4ccc(CN5CCCC(O)C5)cc4)cnc32)cc1
InChIInChI=1S/C33H31N5O4S/c1-21-5-11-28(12-6-21)43(40,41)38-20-30(26-15-31-33(35-17-26)42-22(2)36-31)29-14-25(16-34-32(29)38)24-9-7-23(8-10-24)18-37-13-3-4-27(39)19-37/h5-12,14-17,20,27,39H,3-4,13,18-19H2,1-2H3
InChIKeySJFHEEIRDUKIES-UHFFFAOYSA-N
XLogP5.72
TPSA114.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[[4-[3-(2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol?
The IUPAC name of 1-[[4-[3-(2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol (CID 175864003) is 1-[[4-[3-(2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol.
What is the SMILES notation for 1-[[4-[3-(2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol?
The canonical SMILES for 1-[[4-[3-(2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol is Cc1ccc(S(=O)(=O)n2cc(-c3cnc4oc(C)nc4c3)c3cc(-c4ccc(CN5CCCC(O)C5)cc4)cnc32)cc1.
What is the InChIKey of 1-[[4-[3-(2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol?
The InChIKey is SJFHEEIRDUKIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O4S/c1-21-5-11-28(12-6-21)43(40,41)38-20-30(26-15-31-33(35-17-26)42-22(2)36-31)29-14-25(16-34-32(29)38)24-9-7-23(8-10-24)18-37-13-3-4-27(39)19-37/h5-12,14-17,20,27,39H,3-4,13,18-19H2,1-2H3.
What are the key properties of 1-[[4-[3-(2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol?
1-[[4-[3-(2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol has a molecular weight of 593.71 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(2-methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol is sourced from PubChem (CID 175864003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).