[7-methyl-2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol

C24H21N3O4S — CID 162773090

IUPAC[7-methyl-2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
SMILESCc1c(C(O)c2ccccc2)ncc2c1CN(S(=O)(=O)c1ccc(-c3ncco3)cc1)C2
InChIInChI=1S/C24H21N3O4S/c1-16-21-15-27(14-19(21)13-26-22(16)23(28)17-5-3-2-4-6-17)32(29,30)20-9-7-18(8-10-20)24-25-11-12-31-24/h2-13,23,28H,14-15H2,1H3
InChIKeyZXQKVUUPTDYYPQ-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.83
Rot. Bonds5

About [7-methyl-2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol

[7-methyl-2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol (PubChem CID 162773090) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is [7-methyl-2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol.

Molecular Properties

Compound Name[7-methyl-2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
PubChem CID162773090
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name[7-methyl-2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
SMILESCc1c(C(O)c2ccccc2)ncc2c1CN(S(=O)(=O)c1ccc(-c3ncco3)cc1)C2
InChIInChI=1S/C24H21N3O4S/c1-16-21-15-27(14-19(21)13-26-22(16)23(28)17-5-3-2-4-6-17)32(29,30)20-9-7-18(8-10-20)24-25-11-12-31-24/h2-13,23,28H,14-15H2,1H3
InChIKeyZXQKVUUPTDYYPQ-UHFFFAOYSA-N
XLogP3.83
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-methyl-2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The IUPAC name of [7-methyl-2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol (CID 162773090) is [7-methyl-2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol.
What is the SMILES notation for [7-methyl-2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The canonical SMILES for [7-methyl-2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol is Cc1c(C(O)c2ccccc2)ncc2c1CN(S(=O)(=O)c1ccc(-c3ncco3)cc1)C2.
What is the InChIKey of [7-methyl-2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The InChIKey is ZXQKVUUPTDYYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-16-21-15-27(14-19(21)13-26-22(16)23(28)17-5-3-2-4-6-17)32(29,30)20-9-7-18(8-10-20)24-25-11-12-31-24/h2-13,23,28H,14-15H2,1H3.
What are the key properties of [7-methyl-2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
[7-methyl-2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol has a molecular weight of 447.52 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol is sourced from PubChem (CID 162773090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).