7-methyl-2-(oxan-4-yl)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-isoindol-1-one

C26H24N4O2 — CID 162670753

IUPAC7-methyl-2-(oxan-4-yl)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-isoindol-1-one
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N(C1CCOCC1)C2
InChIInChI=1S/C26H24N4O2/c1-16-10-18(11-20-15-30(26(31)24(16)20)21-4-8-32-9-5-21)19-12-22-23(14-29-25(22)28-13-19)17-2-6-27-7-3-17/h2-3,6-7,10-14,21H,4-5,8-9,15H2,1H3,(H,28,29)
InChIKeySBPWCWSYXNIZNE-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.74
Rot. Bonds3

About 7-methyl-2-(oxan-4-yl)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-isoindol-1-one

7-methyl-2-(oxan-4-yl)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-isoindol-1-one (PubChem CID 162670753) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 7-methyl-2-(oxan-4-yl)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-methyl-2-(oxan-4-yl)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-isoindol-1-one
PubChem CID162670753
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name7-methyl-2-(oxan-4-yl)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-isoindol-1-one
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N(C1CCOCC1)C2
InChIInChI=1S/C26H24N4O2/c1-16-10-18(11-20-15-30(26(31)24(16)20)21-4-8-32-9-5-21)19-12-22-23(14-29-25(22)28-13-19)17-2-6-27-7-3-17/h2-3,6-7,10-14,21H,4-5,8-9,15H2,1H3,(H,28,29)
InChIKeySBPWCWSYXNIZNE-UHFFFAOYSA-N
XLogP4.74
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(oxan-4-yl)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-isoindol-1-one?
The IUPAC name of 7-methyl-2-(oxan-4-yl)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-isoindol-1-one (CID 162670753) is 7-methyl-2-(oxan-4-yl)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 7-methyl-2-(oxan-4-yl)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 7-methyl-2-(oxan-4-yl)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-isoindol-1-one is Cc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N(C1CCOCC1)C2.
What is the InChIKey of 7-methyl-2-(oxan-4-yl)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-isoindol-1-one?
The InChIKey is SBPWCWSYXNIZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-16-10-18(11-20-15-30(26(31)24(16)20)21-4-8-32-9-5-21)19-12-22-23(14-29-25(22)28-13-19)17-2-6-27-7-3-17/h2-3,6-7,10-14,21H,4-5,8-9,15H2,1H3,(H,28,29).
What are the key properties of 7-methyl-2-(oxan-4-yl)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-isoindol-1-one?
7-methyl-2-(oxan-4-yl)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-isoindol-1-one has a molecular weight of 424.50 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(oxan-4-yl)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 162670753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).