[3-(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 162773040

IUPAC[3-(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(c2cccc(C(O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c2)CC1
InChIInChI=1S/C28H29N5O4S/c1-31-10-12-32(13-11-31)24-4-2-3-21(15-24)27(34)26-16-22-18-33(19-23(22)17-30-26)38(35,36)25-7-5-20(6-8-25)28-29-9-14-37-28/h2-9,14-17,27,34H,10-13,18-19H2,1H3
InChIKeyDKKCXBDBJNFTLB-UHFFFAOYSA-N
MW531.64 g/mol
LogP3.27
Rot. Bonds6

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

[3-(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 162773040) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is [3-(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[3-(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 CID162773040
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC Name[3-(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(c2cccc(C(O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c2)CC1
InChIInChI=1S/C28H29N5O4S/c1-31-10-12-32(13-11-31)24-4-2-3-21(15-24)27(34)26-16-22-18-33(19-23(22)17-30-26)38(35,36)25-7-5-20(6-8-25)28-29-9-14-37-28/h2-9,14-17,27,34H,10-13,18-19H2,1H3
InChIKeyDKKCXBDBJNFTLB-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 [3-(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 [3-(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 [3-(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 162773040) is [3-(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 [3-(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 [3-(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(c2cccc(C(O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c2)CC1.
What is the InChIKey of [3-(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 DKKCXBDBJNFTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-31-10-12-32(13-11-31)24-4-2-3-21(15-24)27(34)26-16-22-18-33(19-23(22)17-30-26)38(35,36)25-7-5-20(6-8-25)28-29-9-14-37-28/h2-9,14-17,27,34H,10-13,18-19H2,1H3.
What are the key properties of [3-(4-methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol?
[3-(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 [3-(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 162773040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).