ethyl 4-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate

C28H28N6O4 — CID 130230466

IUPACethyl 4-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate
SMILESCCOC(=O)c1cc2n(Cc3nc(N(C)CC4CCOC4)c4ccccc4n3)c(=O)c3ccccc3n2n1
InChIInChI=1S/C28H28N6O4/c1-3-38-28(36)22-14-25-33(27(35)20-9-5-7-11-23(20)34(25)31-22)16-24-29-21-10-6-4-8-19(21)26(30-24)32(2)15-18-12-13-37-17-18/h4-11,14,18H,3,12-13,15-17H2,1-2H3
InChIKeyOQCDMBOIAYCQMB-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.29
Rot. Bonds7

About ethyl 4-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate

ethyl 4-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate (PubChem CID 130230466) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is ethyl 4-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate
PubChem CID130230466
Molecular FormulaC28H28N6O4
Molecular Weight512.57 g/mol
Exact Mass512.22
IUPAC Nameethyl 4-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate
SMILESCCOC(=O)c1cc2n(Cc3nc(N(C)CC4CCOC4)c4ccccc4n3)c(=O)c3ccccc3n2n1
InChIInChI=1S/C28H28N6O4/c1-3-38-28(36)22-14-25-33(27(35)20-9-5-7-11-23(20)34(25)31-22)16-24-29-21-10-6-4-8-19(21)26(30-24)32(2)15-18-12-13-37-17-18/h4-11,14,18H,3,12-13,15-17H2,1-2H3
InChIKeyOQCDMBOIAYCQMB-UHFFFAOYSA-N
XLogP3.29
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate (CID 130230466) is ethyl 4-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate is CCOC(=O)c1cc2n(Cc3nc(N(C)CC4CCOC4)c4ccccc4n3)c(=O)c3ccccc3n2n1.
What is the InChIKey of ethyl 4-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate?
The InChIKey is OQCDMBOIAYCQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-3-38-28(36)22-14-25-33(27(35)20-9-5-7-11-23(20)34(25)31-22)16-24-29-21-10-6-4-8-19(21)26(30-24)32(2)15-18-12-13-37-17-18/h4-11,14,18H,3,12-13,15-17H2,1-2H3.
What are the key properties of ethyl 4-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate?
ethyl 4-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate has a molecular weight of 512.57 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[methyl(oxolan-3-ylmethyl)amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate is sourced from PubChem (CID 130230466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).