5-[[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1H-pyrazol-5-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one

C29H25N5O4 — CID 177374958

IUPAC5-[[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1H-pyrazol-5-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one
SMILESCOc1cc2ncnc(-c3cn[nH]c3-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)c2cc1OC
InChIInChI=1S/C29H25N5O4/c1-34-14-19-9-17(7-8-21(19)29(34)35)15-38-20-6-4-5-18(10-20)27-23(13-32-33-27)28-22-11-25(36-2)26(37-3)12-24(22)30-16-31-28/h4-13,16H,14-15H2,1-3H3,(H,32,33)
InChIKeyUBFGEBRNWJXDQR-UHFFFAOYSA-N
MW507.55 g/mol
LogP4.87
Rot. Bonds7

About 5-[[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1H-pyrazol-5-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one

5-[[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1H-pyrazol-5-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one (PubChem CID 177374958) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is 5-[[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1H-pyrazol-5-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1H-pyrazol-5-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one
PubChem CID177374958
Molecular FormulaC29H25N5O4
Molecular Weight507.55 g/mol
Exact Mass507.19
IUPAC Name5-[[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1H-pyrazol-5-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one
SMILESCOc1cc2ncnc(-c3cn[nH]c3-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)c2cc1OC
InChIInChI=1S/C29H25N5O4/c1-34-14-19-9-17(7-8-21(19)29(34)35)15-38-20-6-4-5-18(10-20)27-23(13-32-33-27)28-22-11-25(36-2)26(37-3)12-24(22)30-16-31-28/h4-13,16H,14-15H2,1-3H3,(H,32,33)
InChIKeyUBFGEBRNWJXDQR-UHFFFAOYSA-N
XLogP4.87
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1H-pyrazol-5-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1H-pyrazol-5-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one (CID 177374958) is 5-[[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1H-pyrazol-5-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1H-pyrazol-5-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1H-pyrazol-5-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one is COc1cc2ncnc(-c3cn[nH]c3-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)c2cc1OC.
What is the InChIKey of 5-[[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1H-pyrazol-5-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one?
The InChIKey is UBFGEBRNWJXDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4/c1-34-14-19-9-17(7-8-21(19)29(34)35)15-38-20-6-4-5-18(10-20)27-23(13-32-33-27)28-22-11-25(36-2)26(37-3)12-24(22)30-16-31-28/h4-13,16H,14-15H2,1-3H3,(H,32,33).
What are the key properties of 5-[[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1H-pyrazol-5-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one?
5-[[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1H-pyrazol-5-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one has a molecular weight of 507.55 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1H-pyrazol-5-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 177374958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).