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

C27H29Cl2N3O2 — CID 157301252

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

1-[(4S)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 157301252) has the molecular formula C27H29Cl2N3O2 and a molecular weight of 498.45 g/mol. Its IUPAC name is 1-[(4S)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4S)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 157301252
• Molecular Formula: C27H29Cl2N3O2
• Molecular Weight: 498.45 g/mol
• Exact Mass: 497.16
• IUPAC Name: 1-[(4S)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Cc2ncc3cc(-c4c(Cl)c(CC)cc(OC)c4Cl)ccc3n2)CC1(C)C
• InChI: InChI=1S/C27H29Cl2N3O2/c1-6-17-12-21(34-5)26(29)24(25(17)28)18-8-9-20-19(11-18)14-30-22(31-20)10-16-13-27(3,4)32(15-16)23(33)7-2/h7-9,11-12,14,16H,2,6,10,13,15H2,1,3-5H3/t16-/m1/s1
• InChIKey: MHTDJDYBEFTFSU-MRXNPFEDSA-N
• XLogP: 6.53
• TPSA: 55.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.45
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(4S)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one (CID 157301252) is 1-[(4S)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(4S)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Cc2ncc3cc(-c4c(Cl)c(CC)cc(OC)c4Cl)ccc3n2)CC1(C)C.

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

The InChIKey is MHTDJDYBEFTFSU-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H29Cl2N3O2/c1-6-17-12-21(34-5)26(29)24(25(17)28)18-8-9-20-19(11-18)14-30-22(31-20)10-16-13-27(3,4)32(15-16)23(33)7-2/h7-9,11-12,14,16H,2,6,10,13,15H2,1,3-5H3/t16-/m1/s1.

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

1-[(4S)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 498.45 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157301252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).