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

C28H29N5O4S — CID 162773051

IUPAC[2-(4-methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
SMILESCN1CCN(c2ccccc2C(O)c2cc3c(cn2)CN(S(=O)(=O)c2ccc(-c4ncco4)cc2)C3)CC1
InChIInChI=1S/C28H29N5O4S/c1-31-11-13-32(14-12-31)26-5-3-2-4-24(26)27(34)25-16-21-18-33(19-22(21)17-30-25)38(35,36)23-8-6-20(7-9-23)28-29-10-15-37-28/h2-10,15-17,27,34H,11-14,18-19H2,1H3
InChIKeyGNAJMNDXNSLLCA-UHFFFAOYSA-N
MW531.64 g/mol
LogP3.27
Rot. Bonds6

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

[2-(4-methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol (PubChem CID 162773051) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
PubChem CID162773051
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC Name[2-(4-methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
SMILESCN1CCN(c2ccccc2C(O)c2cc3c(cn2)CN(S(=O)(=O)c2ccc(-c4ncco4)cc2)C3)CC1
InChIInChI=1S/C28H29N5O4S/c1-31-11-13-32(14-12-31)26-5-3-2-4-24(26)27(34)25-16-21-18-33(19-22(21)17-30-25)38(35,36)23-8-6-20(7-9-23)28-29-10-15-37-28/h2-10,15-17,27,34H,11-14,18-19H2,1H3
InChIKeyGNAJMNDXNSLLCA-UHFFFAOYSA-N
XLogP3.27
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(4-methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol?
The IUPAC name of [2-(4-methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol (CID 162773051) is [2-(4-methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol is CN1CCN(c2ccccc2C(O)c2cc3c(cn2)CN(S(=O)(=O)c2ccc(-c4ncco4)cc2)C3)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol?
The InChIKey is GNAJMNDXNSLLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-31-11-13-32(14-12-31)26-5-3-2-4-24(26)27(34)25-16-21-18-33(19-22(21)17-30-25)38(35,36)23-8-6-20(7-9-23)28-29-10-15-37-28/h2-10,15-17,27,34H,11-14,18-19H2,1H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol?
[2-(4-methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol has a molecular weight of 531.64 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol is sourced from PubChem (CID 162773051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).