1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]-[3-(dimethylamino)propyl]amino]piperidin-1-yl]prop-2-en-1-one

C30H38ClN5O3 — CID 142295626

About 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]-[3-(dimethylamino)propyl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]-[3-(dimethylamino)propyl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 142295626) has the molecular formula C30H38ClN5O3 and a molecular weight of 552.12 g/mol. Its IUPAC name is 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]-[3-(dimethylamino)propyl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]-[3-(dimethylamino)propyl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 142295626
• Molecular Formula: C30H38ClN5O3
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.27
• IUPAC Name: 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]-[3-(dimethylamino)propyl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N(CCCN(C)C)c2ncc3cc(-c4c(C)c(OC)cc(OC)c4Cl)ccc3n2)CC1
• InChI: InChI=1S/C30H38ClN5O3/c1-7-27(37)35-15-11-23(12-16-35)36(14-8-13-34(3)4)30-32-19-22-17-21(9-10-24(22)33-30)28-20(2)25(38-5)18-26(39-6)29(28)31/h7,9-10,17-19,23H,1,8,11-16H2,2-6H3
• InChIKey: VDULVJIFQXRWRX-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.12
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]-[3-(dimethylamino)propyl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]-[3-(dimethylamino)propyl]amino]piperidin-1-yl]prop-2-en-1-one (CID 142295626) is 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]-[3-(dimethylamino)propyl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]-[3-(dimethylamino)propyl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]-[3-(dimethylamino)propyl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(CCCN(C)C)c2ncc3cc(-c4c(C)c(OC)cc(OC)c4Cl)ccc3n2)CC1.

What is the InChIKey of 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]-[3-(dimethylamino)propyl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is VDULVJIFQXRWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O3/c1-7-27(37)35-15-11-23(12-16-35)36(14-8-13-34(3)4)30-32-19-22-17-21(9-10-24(22)33-30)28-20(2)25(38-5)18-26(39-6)29(28)31/h7,9-10,17-19,23H,1,8,11-16H2,2-6H3.

What are the key properties of 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]-[3-(dimethylamino)propyl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]-[3-(dimethylamino)propyl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 552.12 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]-[3-(dimethylamino)propyl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142295626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).