(3S)-N'-[(1R)-1-cyclohexylethyl]-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-ethenylpiperazine-1-carboximidamide

C31H38Cl2N6O — CID 143055471

About (3S)-N'-[(1R)-1-cyclohexylethyl]-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-ethenylpiperazine-1-carboximidamide

(3S)-N'-[(1R)-1-cyclohexylethyl]-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-ethenylpiperazine-1-carboximidamide (PubChem CID 143055471) has the molecular formula C31H38Cl2N6O and a molecular weight of 581.59 g/mol. Its IUPAC name is (3S)-N'-[(1R)-1-cyclohexylethyl]-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-ethenylpiperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S)-N'-[(1R)-1-cyclohexylethyl]-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-ethenylpiperazine-1-carboximidamide
• PubChem CID: 143055471
• Molecular Formula: C31H38Cl2N6O
• Molecular Weight: 581.59 g/mol
• Exact Mass: 580.25
• IUPAC Name: (3S)-N'-[(1R)-1-cyclohexylethyl]-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-ethenylpiperazine-1-carboximidamide
• SMILES: C=C[C@H]1CN(/C(=N\[C@H](C)C2CCCCC2)Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)cnc3c2)CCN1
• InChI: InChI=1S/C31H38Cl2N6O/c1-3-25-19-38(16-14-34-25)31(36-21(2)22-7-5-4-6-8-22)37-26-11-12-27-29(18-26)35-20-39(30(27)40)15-13-23-9-10-24(32)17-28(23)33/h3,9-12,17-18,20-22,25,34H,1,4-8,13-16,19H2,2H3,(H,36,37)/t21-,25+/m1/s1
• InChIKey: VLSVBTHYHBLVNF-BWKNWUBXSA-N
• XLogP: 6.14
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.59
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(1R)-1-cyclohexylethyl]-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-ethenylpiperazine-1-carboximidamide?

The IUPAC name of (3S)-N'-[(1R)-1-cyclohexylethyl]-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-ethenylpiperazine-1-carboximidamide (CID 143055471) is (3S)-N'-[(1R)-1-cyclohexylethyl]-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-ethenylpiperazine-1-carboximidamide.

What is the SMILES notation for (3S)-N'-[(1R)-1-cyclohexylethyl]-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-ethenylpiperazine-1-carboximidamide?

The canonical SMILES for (3S)-N'-[(1R)-1-cyclohexylethyl]-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-ethenylpiperazine-1-carboximidamide is C=C[C@H]1CN(/C(=N\[C@H](C)C2CCCCC2)Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)cnc3c2)CCN1.

What is the InChIKey of (3S)-N'-[(1R)-1-cyclohexylethyl]-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-ethenylpiperazine-1-carboximidamide?

The InChIKey is VLSVBTHYHBLVNF-BWKNWUBXSA-N. The full InChI is InChI=1S/C31H38Cl2N6O/c1-3-25-19-38(16-14-34-25)31(36-21(2)22-7-5-4-6-8-22)37-26-11-12-27-29(18-26)35-20-39(30(27)40)15-13-23-9-10-24(32)17-28(23)33/h3,9-12,17-18,20-22,25,34H,1,4-8,13-16,19H2,2H3,(H,36,37)/t21-,25+/m1/s1.

What are the key properties of (3S)-N'-[(1R)-1-cyclohexylethyl]-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-ethenylpiperazine-1-carboximidamide?

(3S)-N'-[(1R)-1-cyclohexylethyl]-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-ethenylpiperazine-1-carboximidamide has a molecular weight of 581.59 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N'-[(1R)-1-cyclohexylethyl]-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-ethenylpiperazine-1-carboximidamide is sourced from PubChem (CID 143055471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).