(3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C36H40Cl2N8O2 — CID 70897747

About (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

(3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 70897747) has the molecular formula C36H40Cl2N8O2 and a molecular weight of 687.68 g/mol. Its IUPAC name is (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 70897747
• Molecular Formula: C36H40Cl2N8O2
• Molecular Weight: 687.68 g/mol
• Exact Mass: 686.27
• IUPAC Name: (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: C[C@@H]1C(/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(-c4cnccn4)nc3c2)N2CC(=O)N[C@@H](C)C2)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C36H40Cl2N8O2/c1-20-18-45(19-32(47)41-20)35(44-29-14-23-13-27(21(29)2)36(23,3)4)42-25-7-8-26-30(16-25)43-33(31-17-39-10-11-40-31)46(34(26)48)12-9-22-5-6-24(37)15-28(22)38/h5-8,10-11,15-17,20-21,23,27,29H,9,12-14,18-19H2,1-4H3,(H,41,47)(H,42,44)/t20-,21-,23+,27-,29?/m0/s1
• InChIKey: UJLLQCOAIPFSME-SPJOBNOMSA-N
• XLogP: 6.06
• TPSA: 117.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.68
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The IUPAC name of (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 70897747) is (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

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

The canonical SMILES for (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is C[C@@H]1C(/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(-c4cnccn4)nc3c2)N2CC(=O)N[C@@H](C)C2)C[C@H]2C[C@@H]1C2(C)C.

What is the InChIKey of (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The InChIKey is UJLLQCOAIPFSME-SPJOBNOMSA-N. The full InChI is InChI=1S/C36H40Cl2N8O2/c1-20-18-45(19-32(47)41-20)35(44-29-14-23-13-27(21(29)2)36(23,3)4)42-25-7-8-26-30(16-25)43-33(31-17-39-10-11-40-31)46(34(26)48)12-9-22-5-6-24(37)15-28(22)38/h5-8,10-11,15-17,20-21,23,27,29H,9,12-14,18-19H2,1-4H3,(H,41,47)(H,42,44)/t20-,21-,23+,27-,29?/m0/s1.

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

(3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 687.68 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 70897747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).