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

C36H46Cl2N6O3 — CID 69209455

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

N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(hydroxymethyl)piperidin-1-yl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide (PubChem CID 69209455) has the molecular formula C36H46Cl2N6O3 and a molecular weight of 681.71 g/mol. Its IUPAC name is N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(hydroxymethyl)piperidin-1-yl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide.

Molecular Properties

• Compound Name: N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(hydroxymethyl)piperidin-1-yl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
• PubChem CID: 69209455
• Molecular Formula: C36H46Cl2N6O3
• Molecular Weight: 681.71 g/mol
• Exact Mass: 680.30
• IUPAC Name: N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(hydroxymethyl)piperidin-1-yl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
• SMILES: C[C@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(N4CCC(CO)CC4)nc3c2)N2CC(O)C2)C[C@@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C36H46Cl2N6O3/c1-21-29-14-24(36(29,2)3)15-31(21)40-34(43-18-27(46)19-43)39-26-6-7-28-32(17-26)41-35(42-11-8-22(20-45)9-12-42)44(33(28)47)13-10-23-4-5-25(37)16-30(23)38/h4-7,16-17,21-22,24,27,29,31,45-46H,8-15,18-20H2,1-3H3,(H,39,40)/t21-,24+,29+,31+/m1/s1
• InChIKey: WECAEEQMSLPHGM-FTDZOCAHSA-N
• XLogP: 5.67
• TPSA: 106.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.71
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
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 N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(hydroxymethyl)piperidin-1-yl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide?

The IUPAC name of N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(hydroxymethyl)piperidin-1-yl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide (CID 69209455) is N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(hydroxymethyl)piperidin-1-yl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide.

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

The canonical SMILES for N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(hydroxymethyl)piperidin-1-yl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide is C[C@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(N4CCC(CO)CC4)nc3c2)N2CC(O)C2)C[C@@H]2C[C@@H]1C2(C)C.

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

The InChIKey is WECAEEQMSLPHGM-FTDZOCAHSA-N. The full InChI is InChI=1S/C36H46Cl2N6O3/c1-21-29-14-24(36(29,2)3)15-31(21)40-34(43-18-27(46)19-43)39-26-6-7-28-32(17-26)41-35(42-11-8-22(20-45)9-12-42)44(33(28)47)13-10-23-4-5-25(37)16-30(23)38/h4-7,16-17,21-22,24,27,29,31,45-46H,8-15,18-20H2,1-3H3,(H,39,40)/t21-,24+,29+,31+/m1/s1.

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

N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(hydroxymethyl)piperidin-1-yl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide has a molecular weight of 681.71 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(hydroxymethyl)piperidin-1-yl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide is sourced from PubChem (CID 69209455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).