(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one

C22H26N2O5 — CID 26638808

IUPAC(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c(OC)c1OC
InChIInChI=1S/C22H26N2O5/c1-26-18-11-10-16(19(27-2)20(18)28-3)21-23-17-9-5-4-8-15(17)22(25)24(21)13-14-7-6-12-29-14/h4-5,8-11,14,21,23H,6-7,12-13H2,1-3H3/t14-,21+/m1/s1
InChIKeyWLDGBGHAKSUGIX-SZNDQCEHSA-N
MW398.46 g/mol
LogP3.46
Rot. Bonds6

About (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one

(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 26638808) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID26638808
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c(OC)c1OC
InChIInChI=1S/C22H26N2O5/c1-26-18-11-10-16(19(27-2)20(18)28-3)21-23-17-9-5-4-8-15(17)22(25)24(21)13-14-7-6-12-29-14/h4-5,8-11,14,21,23H,6-7,12-13H2,1-3H3/t14-,21+/m1/s1
InChIKeyWLDGBGHAKSUGIX-SZNDQCEHSA-N
XLogP3.46
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one with MolForge

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Related Compounds

2-(2-hydroxy-3-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 17396250
(2R)-2-naphthalen-1-yl-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 26638752
(2R)-2-(3-fluoro-4-methoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41038506
(2R)-2-(4-methoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41038616
(2R)-2-(2,4-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25359987
3-(oxolan-2-ylmethyl)-2-(2-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779750
2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 24512402
3-(oxolan-2-ylmethyl)-2-(2-propoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779735
(2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25355991
2-(2-butoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54779736
2-[2-(2-methylpropoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54779758
2-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54779717

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 26638808) is (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one is COc1ccc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c(OC)c1OC.
What is the InChIKey of (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is WLDGBGHAKSUGIX-SZNDQCEHSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-26-18-11-10-16(19(27-2)20(18)28-3)21-23-17-9-5-4-8-15(17)22(25)24(21)13-14-7-6-12-29-14/h4-5,8-11,14,21,23H,6-7,12-13H2,1-3H3/t14-,21+/m1/s1.
What are the key properties of (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one?
(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 398.46 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 26638808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).