(3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide;ethane

C35H48Cl2N6O2 — CID 143055541

About (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide;ethane

(3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide;ethane (PubChem CID 143055541) has the molecular formula C35H48Cl2N6O2 and a molecular weight of 655.72 g/mol. Its IUPAC name is (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide;ethane.

Molecular Properties

• Compound Name: (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide;ethane
• PubChem CID: 143055541
• Molecular Formula: C35H48Cl2N6O2
• Molecular Weight: 655.72 g/mol
• Exact Mass: 654.32
• IUPAC Name: (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide;ethane
• SMILES: CC.C[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(=O)[nH]c3c2)N2C[C@@H](C)N[C@@H](C)C2)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C33H42Cl2N6O2.C2H6/c1-18-16-40(17-19(2)36-18)31(38-28-13-22-12-26(20(28)3)33(22,4)5)37-24-8-9-25-29(15-24)39-32(43)41(30(25)42)11-10-21-6-7-23(34)14-27(21)35;1-2/h6-9,14-15,18-20,22,26,28,36H,10-13,16-17H2,1-5H3,(H,37,38)(H,39,43);1-2H3/t18-,19+,20-,22+,26-,28-;/m0./s1
• InChIKey: DUXVTDCNAYOLAD-UQTYFGLVSA-N
• XLogP: 6.79
• TPSA: 94.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.72
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
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 (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide;ethane?

The IUPAC name of (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide;ethane (CID 143055541) is (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide;ethane.

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

The canonical SMILES for (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide;ethane is CC.C[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(=O)[nH]c3c2)N2C[C@@H](C)N[C@@H](C)C2)C[C@H]2C[C@@H]1C2(C)C.

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

The InChIKey is DUXVTDCNAYOLAD-UQTYFGLVSA-N. The full InChI is InChI=1S/C33H42Cl2N6O2.C2H6/c1-18-16-40(17-19(2)36-18)31(38-28-13-22-12-26(20(28)3)33(22,4)5)37-24-8-9-25-29(15-24)39-32(43)41(30(25)42)11-10-21-6-7-23(34)14-27(21)35;1-2/h6-9,14-15,18-20,22,26,28,36H,10-13,16-17H2,1-5H3,(H,37,38)(H,39,43);1-2H3/t18-,19+,20-,22+,26-,28-;/m0./s1.

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

(3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide;ethane has a molecular weight of 655.72 g/mol, XLogP of 6.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide;ethane is sourced from PubChem (CID 143055541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).