1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one

C22H20Cl2N4O2 — CID 118010128

IUPAC1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1CO
InChIInChI=1S/C22H20Cl2N4O2/c1-2-21(30)28-8-7-27(11-16(28)12-29)22-18-9-17(14-3-5-15(23)6-4-14)19(24)10-20(18)25-13-26-22/h2-6,9-10,13,16,29H,1,7-8,11-12H2/t16-/m0/s1
InChIKeyIFKLZUNLNWQOAI-INIZCTEOSA-N
MW443.33 g/mol
LogP3.80
Rot. Bonds4

About 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 118010128) has the molecular formula C22H20Cl2N4O2 and a molecular weight of 443.33 g/mol. Its IUPAC name is 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID118010128
Molecular FormulaC22H20Cl2N4O2
Molecular Weight443.33 g/mol
Exact Mass442.10
IUPAC Name1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1CO
InChIInChI=1S/C22H20Cl2N4O2/c1-2-21(30)28-8-7-27(11-16(28)12-29)22-18-9-17(14-3-5-15(23)6-4-14)19(24)10-20(18)25-13-26-22/h2-6,9-10,13,16,29H,1,7-8,11-12H2/t16-/m0/s1
InChIKeyIFKLZUNLNWQOAI-INIZCTEOSA-N
XLogP3.80
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one (CID 118010128) is 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1CO.
What is the InChIKey of 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IFKLZUNLNWQOAI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20Cl2N4O2/c1-2-21(30)28-8-7-27(11-16(28)12-29)22-18-9-17(14-3-5-15(23)6-4-14)19(24)10-20(18)25-13-26-22/h2-6,9-10,13,16,29H,1,7-8,11-12H2/t16-/m0/s1.
What are the key properties of 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one?
1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 443.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118010128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).