3-[(2R)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one

C27H33N3O5 — CID 92968600

IUPAC3-[(2R)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2[C@H](CC(C)C)C(=O)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C27H33N3O5/c1-17(2)14-21(27(32)29-12-8-9-13-29)30-25(28-20-11-7-6-10-19(20)26(30)31)18-15-22(33-3)24(35-5)23(16-18)34-4/h6-7,10-11,15-17,21H,8-9,12-14H2,1-5H3/t21-/m1/s1
InChIKeyKLPWWRUJIMLFBC-OAQYLSRUSA-N
MW479.58 g/mol
LogP4.30
Rot. Bonds8

About 3-[(2R)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one

3-[(2R)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one (PubChem CID 92968600) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-[(2R)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(2R)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
PubChem CID92968600
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name3-[(2R)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2[C@H](CC(C)C)C(=O)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C27H33N3O5/c1-17(2)14-21(27(32)29-12-8-9-13-29)30-25(28-20-11-7-6-10-19(20)26(30)31)18-15-22(33-3)24(35-5)23(16-18)34-4/h6-7,10-11,15-17,21H,8-9,12-14H2,1-5H3/t21-/m1/s1
InChIKeyKLPWWRUJIMLFBC-OAQYLSRUSA-N
XLogP4.30
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[(2R)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one (CID 92968600) is 3-[(2R)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[(2R)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[(2R)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one is COc1cc(-c2nc3ccccc3c(=O)n2[C@H](CC(C)C)C(=O)N2CCCC2)cc(OC)c1OC.
What is the InChIKey of 3-[(2R)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
The InChIKey is KLPWWRUJIMLFBC-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-17(2)14-21(27(32)29-12-8-9-13-29)30-25(28-20-11-7-6-10-19(20)26(30)31)18-15-22(33-3)24(35-5)23(16-18)34-4/h6-7,10-11,15-17,21H,8-9,12-14H2,1-5H3/t21-/m1/s1.
What are the key properties of 3-[(2R)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
3-[(2R)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one has a molecular weight of 479.58 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 92968600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).