1-acetamido-3-[2-(2-acetylhydrazinyl)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-2-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]guanidine

C31H38Cl2N8O3 — CID 69210851

About 1-acetamido-3-[2-(2-acetylhydrazinyl)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-2-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]guanidine

1-acetamido-3-[2-(2-acetylhydrazinyl)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-2-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]guanidine (PubChem CID 69210851) has the molecular formula C31H38Cl2N8O3 and a molecular weight of 641.60 g/mol. Its IUPAC name is 1-acetamido-3-[2-(2-acetylhydrazinyl)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-2-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]guanidine.

Molecular Properties

• Compound Name: 1-acetamido-3-[2-(2-acetylhydrazinyl)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-2-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]guanidine
• PubChem CID: 69210851
• Molecular Formula: C31H38Cl2N8O3
• Molecular Weight: 641.60 g/mol
• Exact Mass: 640.24
• IUPAC Name: 1-acetamido-3-[2-(2-acetylhydrazinyl)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-2-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]guanidine
• SMILES: CC(=O)NN/C(=N\[C@H]1C[C@H]2C[C@H]([C@H]1C)C2(C)C)Nc1ccc2c(=O)n(CCc3ccc(Cl)cc3Cl)c(NNC(C)=O)nc2c1
• InChI: InChI=1S/C31H38Cl2N8O3/c1-16-24-12-20(31(24,4)5)13-26(16)35-29(39-37-17(2)42)34-22-8-9-23-27(15-22)36-30(40-38-18(3)43)41(28(23)44)11-10-19-6-7-21(32)14-25(19)33/h6-9,14-16,20,24,26H,10-13H2,1-5H3,(H,36,40)(H,37,42)(H,38,43)(H2,34,35,39)/t16-,20-,24-,26+/m1/s1
• InChIKey: FTXIVNPXFCGVNA-AHVMUBCASA-N
• XLogP: 4.89
• TPSA: 141.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.60
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-[2-(2-acetylhydrazinyl)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-2-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]guanidine?

The IUPAC name of 1-acetamido-3-[2-(2-acetylhydrazinyl)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-2-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]guanidine (CID 69210851) is 1-acetamido-3-[2-(2-acetylhydrazinyl)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-2-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]guanidine.

What is the SMILES notation for 1-acetamido-3-[2-(2-acetylhydrazinyl)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-2-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]guanidine?

The canonical SMILES for 1-acetamido-3-[2-(2-acetylhydrazinyl)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-2-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]guanidine is CC(=O)NN/C(=N\[C@H]1C[C@H]2C[C@H]([C@H]1C)C2(C)C)Nc1ccc2c(=O)n(CCc3ccc(Cl)cc3Cl)c(NNC(C)=O)nc2c1.

What is the InChIKey of 1-acetamido-3-[2-(2-acetylhydrazinyl)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-2-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]guanidine?

The InChIKey is FTXIVNPXFCGVNA-AHVMUBCASA-N. The full InChI is InChI=1S/C31H38Cl2N8O3/c1-16-24-12-20(31(24,4)5)13-26(16)35-29(39-37-17(2)42)34-22-8-9-23-27(15-22)36-30(40-38-18(3)43)41(28(23)44)11-10-19-6-7-21(32)14-25(19)33/h6-9,14-16,20,24,26H,10-13H2,1-5H3,(H,36,40)(H,37,42)(H,38,43)(H2,34,35,39)/t16-,20-,24-,26+/m1/s1.

What are the key properties of 1-acetamido-3-[2-(2-acetylhydrazinyl)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-2-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]guanidine?

1-acetamido-3-[2-(2-acetylhydrazinyl)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-2-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]guanidine has a molecular weight of 641.60 g/mol, XLogP of 4.89, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetamido-3-[2-(2-acetylhydrazinyl)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-2-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]guanidine is sourced from PubChem (CID 69210851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).