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

C37H42Cl2N6O — CID 70950079

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

N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-4-phenyl-N'-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 70950079) has the molecular formula C37H42Cl2N6O and a molecular weight of 657.69 g/mol. Its IUPAC name is N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-4-phenyl-N'-[(1R,3S)-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]-4-phenyl-N'-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 70950079
• Molecular Formula: C37H42Cl2N6O
• Molecular Weight: 657.69 g/mol
• Exact Mass: 656.28
• IUPAC Name: N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-4-phenyl-N'-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: CC1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)cnc3c2)N2CCN(c3ccccc3)CC2)CC2C[C@H]1C2(C)C
• InChI: InChI=1S/C37H42Cl2N6O/c1-24-31-19-26(37(31,2)3)20-33(24)42-36(44-17-15-43(16-18-44)29-7-5-4-6-8-29)41-28-11-12-30-34(22-28)40-23-45(35(30)46)14-13-25-9-10-27(38)21-32(25)39/h4-12,21-24,26,31,33H,13-20H2,1-3H3,(H,41,42)/t24?,26?,31-,33+/m1/s1
• InChIKey: PXWXAIQKPRMPJY-MCDVRHDZSA-N
• XLogP: 7.61
• TPSA: 65.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.69
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
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]-4-phenyl-N'-[(1R,3S)-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]-4-phenyl-N'-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 70950079) is N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-4-phenyl-N'-[(1R,3S)-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]-4-phenyl-N'-[(1R,3S)-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]-4-phenyl-N'-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is CC1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)cnc3c2)N2CCN(c3ccccc3)CC2)CC2C[C@H]1C2(C)C.

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

The InChIKey is PXWXAIQKPRMPJY-MCDVRHDZSA-N. The full InChI is InChI=1S/C37H42Cl2N6O/c1-24-31-19-26(37(31,2)3)20-33(24)42-36(44-17-15-43(16-18-44)29-7-5-4-6-8-29)41-28-11-12-30-34(22-28)40-23-45(35(30)46)14-13-25-9-10-27(38)21-32(25)39/h4-12,21-24,26,31,33H,13-20H2,1-3H3,(H,41,42)/t24?,26?,31-,33+/m1/s1.

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

N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-4-phenyl-N'-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 657.69 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 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]-4-phenyl-N'-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 70950079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).