About 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (PubChem CID 140762547) has the molecular formula C28H29ClN4O2
and a molecular weight of 489.02 g/mol. Its IUPAC name is 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.
Molecular Properties
| Compound Name | 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide |
|---|
| PubChem CID | 140762547 |
|---|
| Molecular Formula | C28H29ClN4O2 |
|---|
| Molecular Weight | 489.02 g/mol |
|---|
| Exact Mass | 488.20 |
|---|
| IUPAC Name | 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide |
|---|
| SMILES | Cc1cc(Cl)cc(N2C=Nc3ccc(-c4cccc(O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1 |
|---|
| InChI | InChI=1S/C28H29ClN4O2/c1-18-11-21(29)15-23(12-18)33-17-31-26-9-8-20(19-5-3-7-24(34)13-19)14-25(26)27(33)28(35)32(2)16-22-6-4-10-30-22/h3,5,7-9,11-15,17,22,27,30,34H,4,6,10,16H2,1-2H3/t22-,27?/m0/s1 |
|---|
| InChIKey | VSOOLZDATXUALJ-YMQLSTQVSA-N |
|---|
| XLogP | 5.45 |
|---|
| TPSA | 68.17 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 489.02 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The IUPAC name of 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (CID 140762547) is 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.
What is the SMILES notation for 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The canonical SMILES for 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is Cc1cc(Cl)cc(N2C=Nc3ccc(-c4cccc(O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The InChIKey is VSOOLZDATXUALJ-YMQLSTQVSA-N. The full InChI is InChI=1S/C28H29ClN4O2/c1-18-11-21(29)15-23(12-18)33-17-31-26-9-8-20(19-5-3-7-24(34)13-19)14-25(26)27(33)28(35)32(2)16-22-6-4-10-30-22/h3,5,7-9,11-15,17,22,27,30,34H,4,6,10,16H2,1-2H3/t22-,27?/m0/s1.
What are the key properties of 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide has a molecular weight of 489.02 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is sourced from PubChem (CID 140762547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).