[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol

C27H27N5O4S — CID 146446329

IUPAC[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol
SMILESO=S(=O)(c1ccc(-c2ncco2)cc1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)cc2C1
InChIInChI=1S/C27H27N5O4S/c33-26(20-2-1-3-23(14-20)31-11-8-28-9-12-31)25-15-21-17-32(18-22(21)16-30-25)37(34,35)24-6-4-19(5-7-24)27-29-10-13-36-27/h1-7,10,13-16,26,28,33H,8-9,11-12,17-18H2
InChIKeyARVVKHDIFLWBBC-UHFFFAOYSA-N
MW517.61 g/mol
LogP2.93
Rot. Bonds6

About [2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol

[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol (PubChem CID 146446329) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is [2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol.

Molecular Properties

Compound Name[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol
PubChem CID146446329
Molecular FormulaC27H27N5O4S
Molecular Weight517.61 g/mol
Exact Mass517.18
IUPAC Name[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol
SMILESO=S(=O)(c1ccc(-c2ncco2)cc1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)cc2C1
InChIInChI=1S/C27H27N5O4S/c33-26(20-2-1-3-23(14-20)31-11-8-28-9-12-31)25-15-21-17-32(18-22(21)16-30-25)37(34,35)24-6-4-19(5-7-24)27-29-10-13-36-27/h1-7,10,13-16,26,28,33H,8-9,11-12,17-18H2
InChIKeyARVVKHDIFLWBBC-UHFFFAOYSA-N
XLogP2.93
TPSA111.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol?
The IUPAC name of [2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol (CID 146446329) is [2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol.
What is the SMILES notation for [2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol?
The canonical SMILES for [2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol is O=S(=O)(c1ccc(-c2ncco2)cc1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)cc2C1.
What is the InChIKey of [2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol?
The InChIKey is ARVVKHDIFLWBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c33-26(20-2-1-3-23(14-20)31-11-8-28-9-12-31)25-15-21-17-32(18-22(21)16-30-25)37(34,35)24-6-4-19(5-7-24)27-29-10-13-36-27/h1-7,10,13-16,26,28,33H,8-9,11-12,17-18H2.
What are the key properties of [2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol?
[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol has a molecular weight of 517.61 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol is sourced from PubChem (CID 146446329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).