(3S)-N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C32H40Cl2N6O2 — CID 59710286

About (3S)-N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

(3S)-N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 59710286) has the molecular formula C32H40Cl2N6O2 and a molecular weight of 611.62 g/mol. Its IUPAC name is (3S)-N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S)-N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 59710286
• Molecular Formula: C32H40Cl2N6O2
• Molecular Weight: 611.62 g/mol
• Exact Mass: 610.26
• IUPAC Name: (3S)-N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: C[C@@H]1C(/N=C(/Nc2ccc3c(=O)n(C)c(COc4ccc(Cl)cc4Cl)nc3c2)N2CCN[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C32H40Cl2N6O2/c1-18-16-40(11-10-35-18)31(38-26-13-20-12-24(19(26)2)32(20,3)4)36-22-7-8-23-27(15-22)37-29(39(5)30(23)41)17-42-28-9-6-21(33)14-25(28)34/h6-9,14-15,18-20,24,26,35H,10-13,16-17H2,1-5H3,(H,36,38)/t18-,19-,20-,24+,26?/m0/s1
• InChIKey: OONKCISMLUCAAS-OZONNIQASA-N
• XLogP: 5.95
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.62
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The IUPAC name of (3S)-N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 59710286) is (3S)-N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

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

The canonical SMILES for (3S)-N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is C[C@@H]1C(/N=C(/Nc2ccc3c(=O)n(C)c(COc4ccc(Cl)cc4Cl)nc3c2)N2CCN[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C.

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

The InChIKey is OONKCISMLUCAAS-OZONNIQASA-N. The full InChI is InChI=1S/C32H40Cl2N6O2/c1-18-16-40(11-10-35-18)31(38-26-13-20-12-24(19(26)2)32(20,3)4)36-22-7-8-23-27(15-22)37-29(39(5)30(23)41)17-42-28-9-6-21(33)14-25(28)34/h6-9,14-15,18-20,24,26,35H,10-13,16-17H2,1-5H3,(H,36,38)/t18-,19-,20-,24+,26?/m0/s1.

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

(3S)-N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 611.62 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 59710286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).