(2S)-2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one

C26H29N3O3 — CID 40939089

About (2S)-2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one

(2S)-2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 40939089) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (2S)-2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: (2S)-2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
• PubChem CID: 40939089
• Molecular Formula: C26H29N3O3
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.22
• IUPAC Name: (2S)-2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
• SMILES: COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cc(C)n(C[C@H]3CCCO3)c2C)cc1
• InChI: InChI=1S/C26H29N3O3/c1-17-15-23(18(2)28(17)16-21-7-6-14-32-21)25-27-24-9-5-4-8-22(24)26(30)29(25)19-10-12-20(31-3)13-11-19/h4-5,8-13,15,21,25,27H,6-7,14,16H2,1-3H3/t21-,25+/m1/s1
• InChIKey: GWSQTMKXKRNSQO-BWKNWUBXSA-N
• XLogP: 5.06
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?

The IUPAC name of (2S)-2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 40939089) is (2S)-2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one.

What is the SMILES notation for (2S)-2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?

The canonical SMILES for (2S)-2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one is COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cc(C)n(C[C@H]3CCCO3)c2C)cc1.

What is the InChIKey of (2S)-2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?

The InChIKey is GWSQTMKXKRNSQO-BWKNWUBXSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-17-15-23(18(2)28(17)16-21-7-6-14-32-21)25-27-24-9-5-4-8-22(24)26(30)29(25)19-10-12-20(31-3)13-11-19/h4-5,8-13,15,21,25,27H,6-7,14,16H2,1-3H3/t21-,25+/m1/s1.

What are the key properties of (2S)-2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?

(2S)-2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 431.54 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 40939089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).