6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one

C31H30Cl2N4O2 — CID 135148888

IUPAC6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3cc(-c4ccccc4Cl)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C31H30Cl2N4O2/c1-4-10-21-11-6-9-14-27(21)37-28-18-23(22-12-7-8-13-25(22)32)26(33)17-24(28)30(34-31(37)39)36-16-15-35(19-20(36)3)29(38)5-2/h5-9,11-14,17-18,20H,2,4,10,15-16,19H2,1,3H3/t20-/m0/s1
InChIKeyRPPYAGSMIJKLIO-FQEVSTJZSA-N
MW561.51 g/mol
LogP6.54
Rot. Bonds6

About 6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one

6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one (PubChem CID 135148888) has the molecular formula C31H30Cl2N4O2 and a molecular weight of 561.51 g/mol. Its IUPAC name is 6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one
PubChem CID135148888
Molecular FormulaC31H30Cl2N4O2
Molecular Weight561.51 g/mol
Exact Mass560.17
IUPAC Name6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3cc(-c4ccccc4Cl)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C31H30Cl2N4O2/c1-4-10-21-11-6-9-14-27(21)37-28-18-23(22-12-7-8-13-25(22)32)26(33)17-24(28)30(34-31(37)39)36-16-15-35(19-20(36)3)29(38)5-2/h5-9,11-14,17-18,20H,2,4,10,15-16,19H2,1,3H3/t20-/m0/s1
InChIKeyRPPYAGSMIJKLIO-FQEVSTJZSA-N
XLogP6.54
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.51
LogP ≤ 56.54
H-Bond Donors ≤ 50
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 6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one?
The IUPAC name of 6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one (CID 135148888) is 6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one.
What is the SMILES notation for 6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one?
The canonical SMILES for 6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3cc(-c4ccccc4Cl)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one?
The InChIKey is RPPYAGSMIJKLIO-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H30Cl2N4O2/c1-4-10-21-11-6-9-14-27(21)37-28-18-23(22-12-7-8-13-25(22)32)26(33)17-24(28)30(34-31(37)39)36-16-15-35(19-20(36)3)29(38)5-2/h5-9,11-14,17-18,20H,2,4,10,15-16,19H2,1,3H3/t20-/m0/s1.
What are the key properties of 6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one?
6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one has a molecular weight of 561.51 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one is sourced from PubChem (CID 135148888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).