1-[(2S,4S)-4-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]ethyl]-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one

C28H31Cl2N3O4 — CID 134321715

About 1-[(2S,4S)-4-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]ethyl]-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S,4S)-4-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]ethyl]-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 134321715) has the molecular formula C28H31Cl2N3O4 and a molecular weight of 544.48 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]ethyl]-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4S)-4-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]ethyl]-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 134321715
• Molecular Formula: C28H31Cl2N3O4
• Molecular Weight: 544.48 g/mol
• Exact Mass: 543.17
• IUPAC Name: 1-[(2S,4S)-4-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]ethyl]-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H](CCc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1C(C)(C)O
• InChI: InChI=1S/C28H31Cl2N3O4/c1-6-24(34)33-15-16(11-22(33)28(2,3)35)7-10-23-31-14-18-12-17(8-9-19(18)32-23)25-26(29)20(36-4)13-21(37-5)27(25)30/h6,8-9,12-14,16,22,35H,1,7,10-11,15H2,2-5H3/t16-,22-/m0/s1
• InChIKey: ADRJRTUWQGELJX-AOMKIAJQSA-N
• XLogP: 5.73
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,4S)-4-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]ethyl]-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 134321715) is 1-[(2S,4S)-4-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]ethyl]-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2S,4S)-4-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]ethyl]-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](CCc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1C(C)(C)O.

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

The InChIKey is ADRJRTUWQGELJX-AOMKIAJQSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4/c1-6-24(34)33-15-16(11-22(33)28(2,3)35)7-10-23-31-14-18-12-17(8-9-19(18)32-23)25-26(29)20(36-4)13-21(37-5)27(25)30/h6,8-9,12-14,16,22,35H,1,7,10-11,15H2,2-5H3/t16-,22-/m0/s1.

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

1-[(2S,4S)-4-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]ethyl]-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 544.48 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4S)-4-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]ethyl]-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134321715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).