6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile

C33H29Cl3N4O2 — CID 167016393

IUPAC6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3ccccc3C(C)C)c3cc(-c4ccc(Cl)cc4Cl)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C33H29Cl3N4O2/c1-5-31(41)38-12-13-39(20(4)18-38)32-25-15-28(36)24(23-11-10-21(34)14-27(23)35)16-30(25)40(33(42)26(32)17-37)29-9-7-6-8-22(29)19(2)3/h5-11,14-16,19-20H,1,12-13,18H2,2-4H3/t20-/m0/s1
InChIKeyYHDTZGOXXCMOLM-FQEVSTJZSA-N
MW619.98 g/mol
LogP7.84
Rot. Bonds5

About 6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile

6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile (PubChem CID 167016393) has the molecular formula C33H29Cl3N4O2 and a molecular weight of 619.98 g/mol. Its IUPAC name is 6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
PubChem CID167016393
Molecular FormulaC33H29Cl3N4O2
Molecular Weight619.98 g/mol
Exact Mass618.14
IUPAC Name6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3ccccc3C(C)C)c3cc(-c4ccc(Cl)cc4Cl)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C33H29Cl3N4O2/c1-5-31(41)38-12-13-39(20(4)18-38)32-25-15-28(36)24(23-11-10-21(34)14-27(23)35)16-30(25)40(33(42)26(32)17-37)29-9-7-6-8-22(29)19(2)3/h5-11,14-16,19-20H,1,12-13,18H2,2-4H3/t20-/m0/s1
InChIKeyYHDTZGOXXCMOLM-FQEVSTJZSA-N
XLogP7.84
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.98
LogP ≤ 57.84
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-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile (CID 167016393) is 6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3ccccc3C(C)C)c3cc(-c4ccc(Cl)cc4Cl)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile?
The InChIKey is YHDTZGOXXCMOLM-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H29Cl3N4O2/c1-5-31(41)38-12-13-39(20(4)18-38)32-25-15-28(36)24(23-11-10-21(34)14-27(23)35)16-30(25)40(33(42)26(32)17-37)29-9-7-6-8-22(29)19(2)3/h5-11,14-16,19-20H,1,12-13,18H2,2-4H3/t20-/m0/s1.
What are the key properties of 6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile?
6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile has a molecular weight of 619.98 g/mol, XLogP of 7.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile is sourced from PubChem (CID 167016393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).