[4-methyl-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

C29H31N5O4S — CID 154963789

IUPAC[4-methyl-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
SMILESCc1ccc(C(O)c2cc3c(cn2)CN(S(=O)(=O)c2ccc(-c4ncco4)cc2)C3)cc1N1CCN(C)CC1
InChIInChI=1S/C29H31N5O4S/c1-20-3-4-22(16-27(20)33-12-10-32(2)11-13-33)28(35)26-15-23-18-34(19-24(23)17-31-26)39(36,37)25-7-5-21(6-8-25)29-30-9-14-38-29/h3-9,14-17,28,35H,10-13,18-19H2,1-2H3
InChIKeyQNAGSYZQXNTVKY-UHFFFAOYSA-N
MW545.67 g/mol
LogP3.58
Rot. Bonds6

About [4-methyl-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

[4-methyl-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 154963789) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is [4-methyl-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[4-methyl-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 CID154963789
Molecular FormulaC29H31N5O4S
Molecular Weight545.67 g/mol
Exact Mass545.21
IUPAC Name[4-methyl-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
SMILESCc1ccc(C(O)c2cc3c(cn2)CN(S(=O)(=O)c2ccc(-c4ncco4)cc2)C3)cc1N1CCN(C)CC1
InChIInChI=1S/C29H31N5O4S/c1-20-3-4-22(16-27(20)33-12-10-32(2)11-13-33)28(35)26-15-23-18-34(19-24(23)17-31-26)39(36,37)25-7-5-21(6-8-25)29-30-9-14-38-29/h3-9,14-17,28,35H,10-13,18-19H2,1-2H3
InChIKeyQNAGSYZQXNTVKY-UHFFFAOYSA-N
XLogP3.58
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-methyl-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 [4-methyl-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 [4-methyl-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 154963789) is [4-methyl-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 [4-methyl-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 [4-methyl-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 Cc1ccc(C(O)c2cc3c(cn2)CN(S(=O)(=O)c2ccc(-c4ncco4)cc2)C3)cc1N1CCN(C)CC1.
What is the InChIKey of [4-methyl-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 QNAGSYZQXNTVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-20-3-4-22(16-27(20)33-12-10-32(2)11-13-33)28(35)26-15-23-18-34(19-24(23)17-31-26)39(36,37)25-7-5-21(6-8-25)29-30-9-14-38-29/h3-9,14-17,28,35H,10-13,18-19H2,1-2H3.
What are the key properties of [4-methyl-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?
[4-methyl-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 545.67 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-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 154963789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).