1-[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-en-1-one

C28H32Cl2N4O2 — CID 159591853

About 1-[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 159591853) has the molecular formula C28H32Cl2N4O2 and a molecular weight of 527.50 g/mol. Its IUPAC name is 1-[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 159591853
• Molecular Formula: C28H32Cl2N4O2
• Molecular Weight: 527.50 g/mol
• Exact Mass: 526.19
• IUPAC Name: 1-[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(CC)cc(OC)c4Cl)ccc3n2)C[C@H]1CN(C)C
• InChI: InChI=1S/C28H32Cl2N4O2/c1-6-18-13-23(36-5)28(30)26(27(18)29)19-8-9-22-20(12-19)14-31-24(32-22)11-17-10-21(16-33(3)4)34(15-17)25(35)7-2/h7-9,12-14,17,21H,2,6,10-11,15-16H2,1,3-5H3/t17-,21+/m1/s1
• InChIKey: WRGXIBDHRNSKSV-UTKZUKDTSA-N
• XLogP: 5.68
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 159591853) is 1-[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(CC)cc(OC)c4Cl)ccc3n2)C[C@H]1CN(C)C.

What is the InChIKey of 1-[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is WRGXIBDHRNSKSV-UTKZUKDTSA-N. The full InChI is InChI=1S/C28H32Cl2N4O2/c1-6-18-13-23(36-5)28(30)26(27(18)29)19-8-9-22-20(12-19)14-31-24(32-22)11-17-10-21(16-33(3)4)34(15-17)25(35)7-2/h7-9,12-14,17,21H,2,6,10-11,15-16H2,1,3-5H3/t17-,21+/m1/s1.

What are the key properties of 1-[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 527.50 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159591853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).