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

C40H53Cl2N9O — CID 59710396

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

(3R,5S)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 59710396) has the molecular formula C40H53Cl2N9O and a molecular weight of 746.83 g/mol. Its IUPAC name is (3R,5S)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3R,5S)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 59710396
• Molecular Formula: C40H53Cl2N9O
• Molecular Weight: 746.83 g/mol
• Exact Mass: 745.38
• IUPAC Name: (3R,5S)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: CCN1CCN(c2nc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4C[C@@H](C)N(C#N)[C@@H](C)C4)ccc3c(=O)n2CCc2ccc(Cl)cc2Cl)CC1
• InChI: InChI=1S/C40H53Cl2N9O/c1-7-47-14-16-48(17-15-47)39-46-36-21-31(10-11-32(36)37(52)50(39)13-12-28-8-9-30(41)20-34(28)42)44-38(49-22-25(2)51(24-43)26(3)23-49)45-35-19-29-18-33(27(35)4)40(29,5)6/h8-11,20-21,25-27,29,33,35H,7,12-19,22-23H2,1-6H3,(H,44,45)/t25-,26+,27-,29-,33+,35-/m0/s1
• InChIKey: QYKYAPRLQDELPM-VHCCQVHKSA-N
• XLogP: 6.80
• TPSA: 96.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.83
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,5S)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 59710396) is (3R,5S)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

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

The canonical SMILES for (3R,5S)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is CCN1CCN(c2nc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4C[C@@H](C)N(C#N)[C@@H](C)C4)ccc3c(=O)n2CCc2ccc(Cl)cc2Cl)CC1.

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

The InChIKey is QYKYAPRLQDELPM-VHCCQVHKSA-N. The full InChI is InChI=1S/C40H53Cl2N9O/c1-7-47-14-16-48(17-15-47)39-46-36-21-31(10-11-32(36)37(52)50(39)13-12-28-8-9-30(41)20-34(28)42)44-38(49-22-25(2)51(24-43)26(3)23-49)45-35-19-29-18-33(27(35)4)40(29,5)6/h8-11,20-21,25-27,29,33,35H,7,12-19,22-23H2,1-6H3,(H,44,45)/t25-,26+,27-,29-,33+,35-/m0/s1.

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

(3R,5S)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 746.83 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 59710396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).