6-methoxy-7-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-[(Z)-pyrazolo[3,4-b]pyridin-3-ylidenemethyl]-1-benzofuran-3-ol

C22H23N5O3 — CID 137189818

IUPAC6-methoxy-7-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-[(Z)-pyrazolo[3,4-b]pyridin-3-ylidenemethyl]-1-benzofuran-3-ol
SMILESCOc1ccc2c(O)c(/C=C3\N=Nc4ncccc43)oc2c1CN1CCN[C@@H](C)C1
InChIInChI=1S/C22H23N5O3/c1-13-11-27(9-8-23-13)12-16-18(29-2)6-5-15-20(28)19(30-21(15)16)10-17-14-4-3-7-24-22(14)26-25-17/h3-7,10,13,23,28H,8-9,11-12H2,1-2H3/b17-10-/t13-/m0/s1
InChIKeyJOEWZVXOCZYPPJ-NWRYFCBHSA-N
MW405.46 g/mol
LogP3.93
Rot. Bonds4

About 6-methoxy-7-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-[(Z)-pyrazolo[3,4-b]pyridin-3-ylidenemethyl]-1-benzofuran-3-ol

6-methoxy-7-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-[(Z)-pyrazolo[3,4-b]pyridin-3-ylidenemethyl]-1-benzofuran-3-ol (PubChem CID 137189818) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 6-methoxy-7-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-[(Z)-pyrazolo[3,4-b]pyridin-3-ylidenemethyl]-1-benzofuran-3-ol.

Molecular Properties

Compound Name6-methoxy-7-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-[(Z)-pyrazolo[3,4-b]pyridin-3-ylidenemethyl]-1-benzofuran-3-ol
PubChem CID137189818
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name6-methoxy-7-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-[(Z)-pyrazolo[3,4-b]pyridin-3-ylidenemethyl]-1-benzofuran-3-ol
SMILESCOc1ccc2c(O)c(/C=C3\N=Nc4ncccc43)oc2c1CN1CCN[C@@H](C)C1
InChIInChI=1S/C22H23N5O3/c1-13-11-27(9-8-23-13)12-16-18(29-2)6-5-15-20(28)19(30-21(15)16)10-17-14-4-3-7-24-22(14)26-25-17/h3-7,10,13,23,28H,8-9,11-12H2,1-2H3/b17-10-/t13-/m0/s1
InChIKeyJOEWZVXOCZYPPJ-NWRYFCBHSA-N
XLogP3.93
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-[(Z)-pyrazolo[3,4-b]pyridin-3-ylidenemethyl]-1-benzofuran-3-ol?
The IUPAC name of 6-methoxy-7-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-[(Z)-pyrazolo[3,4-b]pyridin-3-ylidenemethyl]-1-benzofuran-3-ol (CID 137189818) is 6-methoxy-7-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-[(Z)-pyrazolo[3,4-b]pyridin-3-ylidenemethyl]-1-benzofuran-3-ol.
What is the SMILES notation for 6-methoxy-7-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-[(Z)-pyrazolo[3,4-b]pyridin-3-ylidenemethyl]-1-benzofuran-3-ol?
The canonical SMILES for 6-methoxy-7-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-[(Z)-pyrazolo[3,4-b]pyridin-3-ylidenemethyl]-1-benzofuran-3-ol is COc1ccc2c(O)c(/C=C3\N=Nc4ncccc43)oc2c1CN1CCN[C@@H](C)C1.
What is the InChIKey of 6-methoxy-7-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-[(Z)-pyrazolo[3,4-b]pyridin-3-ylidenemethyl]-1-benzofuran-3-ol?
The InChIKey is JOEWZVXOCZYPPJ-NWRYFCBHSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-13-11-27(9-8-23-13)12-16-18(29-2)6-5-15-20(28)19(30-21(15)16)10-17-14-4-3-7-24-22(14)26-25-17/h3-7,10,13,23,28H,8-9,11-12H2,1-2H3/b17-10-/t13-/m0/s1.
What are the key properties of 6-methoxy-7-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-[(Z)-pyrazolo[3,4-b]pyridin-3-ylidenemethyl]-1-benzofuran-3-ol?
6-methoxy-7-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-[(Z)-pyrazolo[3,4-b]pyridin-3-ylidenemethyl]-1-benzofuran-3-ol has a molecular weight of 405.46 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-[(Z)-pyrazolo[3,4-b]pyridin-3-ylidenemethyl]-1-benzofuran-3-ol is sourced from PubChem (CID 137189818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).