N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide

C33H42Cl2N6O — CID 22174921

About N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide

N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide (PubChem CID 22174921) has the molecular formula C33H42Cl2N6O and a molecular weight of 609.65 g/mol. Its IUPAC name is N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
• PubChem CID: 22174921
• Molecular Formula: C33H42Cl2N6O
• Molecular Weight: 609.65 g/mol
• Exact Mass: 608.28
• IUPAC Name: N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
• SMILES: CC1CN(/C(=N\C2CC3CC(C2C)C3(C)C)Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)cnc3c2)CC(C)N1
• InChI: InChI=1S/C33H42Cl2N6O/c1-19-16-41(17-20(2)37-19)32(39-29-13-23-12-27(21(29)3)33(23,4)5)38-25-8-9-26-30(15-25)36-18-40(31(26)42)11-10-22-6-7-24(34)14-28(22)35/h6-9,14-15,18-21,23,27,29,37H,10-13,16-17H2,1-5H3,(H,38,39)
• InChIKey: XLBWHKIREXTMHI-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	6.47
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'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?

The IUPAC name of N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide (CID 22174921) is N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide.

What is the SMILES notation for N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?

The canonical SMILES for N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide is CC1CN(/C(=N\C2CC3CC(C2C)C3(C)C)Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)cnc3c2)CC(C)N1.

What is the InChIKey of N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?

The InChIKey is XLBWHKIREXTMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42Cl2N6O/c1-19-16-41(17-20(2)37-19)32(39-29-13-23-12-27(21(29)3)33(23,4)5)38-25-8-9-26-30(15-25)36-18-40(31(26)42)11-10-22-6-7-24(34)14-28(22)35/h6-9,14-15,18-21,23,27,29,37H,10-13,16-17H2,1-5H3,(H,38,39).

What are the key properties of N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?

N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide has a molecular weight of 609.65 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide is sourced from PubChem (CID 22174921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).