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

C30H29ClN6O2 — CID 167016867

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

6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(1H-pyrazol-4-yl)quinoline-3-carbonitrile (PubChem CID 167016867) has the molecular formula C30H29ClN6O2 and a molecular weight of 541.06 g/mol. Its IUPAC name is 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(1H-pyrazol-4-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(1H-pyrazol-4-yl)quinoline-3-carbonitrile
• PubChem CID: 167016867
• Molecular Formula: C30H29ClN6O2
• Molecular Weight: 541.06 g/mol
• Exact Mass: 540.20
• IUPAC Name: 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(1H-pyrazol-4-yl)quinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3ccccc3C(C)C)c3cc(-c4cn[nH]c4)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C30H29ClN6O2/c1-5-28(38)35-10-11-36(19(4)17-35)29-23-12-25(31)22(20-15-33-34-16-20)13-27(23)37(30(39)24(29)14-32)26-9-7-6-8-21(26)18(2)3/h5-9,12-13,15-16,18-19H,1,10-11,17H2,2-4H3,(H,33,34)/t19-/m0/s1
• InChIKey: FNAANNBGBKPULV-IBGZPJMESA-N
• XLogP: 5.25
• TPSA: 98.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.06
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(1H-pyrazol-4-yl)quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(1H-pyrazol-4-yl)quinoline-3-carbonitrile (CID 167016867) is 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(1H-pyrazol-4-yl)quinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(1H-pyrazol-4-yl)quinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(1H-pyrazol-4-yl)quinoline-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3ccccc3C(C)C)c3cc(-c4cn[nH]c4)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(1H-pyrazol-4-yl)quinoline-3-carbonitrile?

The InChIKey is FNAANNBGBKPULV-IBGZPJMESA-N. The full InChI is InChI=1S/C30H29ClN6O2/c1-5-28(38)35-10-11-36(19(4)17-35)29-23-12-25(31)22(20-15-33-34-16-20)13-27(23)37(30(39)24(29)14-32)26-9-7-6-8-21(26)18(2)3/h5-9,12-13,15-16,18-19H,1,10-11,17H2,2-4H3,(H,33,34)/t19-/m0/s1.

What are the key properties of 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(1H-pyrazol-4-yl)quinoline-3-carbonitrile?

6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(1H-pyrazol-4-yl)quinoline-3-carbonitrile has a molecular weight of 541.06 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(1H-pyrazol-4-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 167016867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).