3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione

C24H27N3O5 — CID 128962778

IUPAC3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione
SMILESCOc1ccc(C2CCCN2C(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C24H27N3O5/c1-31-16-11-12-18(21(15-16)32-2)20-9-5-13-26(20)22(28)10-6-14-27-23(29)17-7-3-4-8-19(17)25-24(27)30/h3-4,7-8,11-12,15,20H,5-6,9-10,13-14H2,1-2H3,(H,25,30)
InChIKeyRTCSHUHTSKSPNE-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.85
Rot. Bonds7

About 3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione

3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione (PubChem CID 128962778) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione
PubChem CID128962778
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione
SMILESCOc1ccc(C2CCCN2C(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C24H27N3O5/c1-31-16-11-12-18(21(15-16)32-2)20-9-5-13-26(20)22(28)10-6-14-27-23(29)17-7-3-4-8-19(17)25-24(27)30/h3-4,7-8,11-12,15,20H,5-6,9-10,13-14H2,1-2H3,(H,25,30)
InChIKeyRTCSHUHTSKSPNE-UHFFFAOYSA-N
XLogP2.85
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one
CID 129393336
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one
CID 125434345
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)propan-1-one
CID 124879737
N-(2,5-dimethoxyphenyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 4902769
(2S)-2-(2,4-dimethoxyphenyl)-N-naphthalen-1-ylpyrrolidine-1-carboxamide
CID 30238687
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
2-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364468
2-[4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364471
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-indol-1-ylpropan-1-one
CID 42920231
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 43048071
3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione
CID 4905579

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione (CID 128962778) is 3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione is COc1ccc(C2CCCN2C(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)c(OC)c1.
What is the InChIKey of 3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione?
The InChIKey is RTCSHUHTSKSPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-31-16-11-12-18(21(15-16)32-2)20-9-5-13-26(20)22(28)10-6-14-27-23(29)17-7-3-4-8-19(17)25-24(27)30/h3-4,7-8,11-12,15,20H,5-6,9-10,13-14H2,1-2H3,(H,25,30).
What are the key properties of 3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione?
3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione has a molecular weight of 437.50 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 128962778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).