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

C39H45Cl2N5O — CID 59710188

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

4-benzyl-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide (PubChem CID 59710188) has the molecular formula C39H45Cl2N5O and a molecular weight of 670.73 g/mol. Its IUPAC name is 4-benzyl-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide.

Molecular Properties

• Compound Name: 4-benzyl-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide
• PubChem CID: 59710188
• Molecular Formula: C39H45Cl2N5O
• Molecular Weight: 670.73 g/mol
• Exact Mass: 669.30
• IUPAC Name: 4-benzyl-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide
• SMILES: C[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)cnc3c2)N2CCC(Cc3ccccc3)CC2)C[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C39H45Cl2N5O/c1-25-33-20-29(39(33,2)3)21-35(25)44-38(45-16-13-27(14-17-45)19-26-7-5-4-6-8-26)43-31-11-12-32-36(23-31)42-24-46(37(32)47)18-15-28-9-10-30(40)22-34(28)41/h4-12,22-25,27,29,33,35H,13-21H2,1-3H3,(H,43,44)/t25-,29-,33+,35-/m0/s1
• InChIKey: UEYUVRJBUVRJAP-CQCUDMRBSA-N
• XLogP: 8.74
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.73
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 4-benzyl-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide?

The IUPAC name of 4-benzyl-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide (CID 59710188) is 4-benzyl-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide.

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

The canonical SMILES for 4-benzyl-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide is C[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)cnc3c2)N2CCC(Cc3ccccc3)CC2)C[C@@H]2C[C@H]1C2(C)C.

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

The InChIKey is UEYUVRJBUVRJAP-CQCUDMRBSA-N. The full InChI is InChI=1S/C39H45Cl2N5O/c1-25-33-20-29(39(33,2)3)21-35(25)44-38(45-16-13-27(14-17-45)19-26-7-5-4-6-8-26)43-31-11-12-32-36(23-31)42-24-46(37(32)47)18-15-28-9-10-30(40)22-34(28)41/h4-12,22-25,27,29,33,35H,13-21H2,1-3H3,(H,43,44)/t25-,29-,33+,35-/m0/s1.

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

4-benzyl-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide has a molecular weight of 670.73 g/mol, XLogP of 8.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide is sourced from PubChem (CID 59710188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).