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

C32H41FN6O — CID 68635721

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

(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 68635721) has the molecular formula C32H41FN6O and a molecular weight of 544.72 g/mol. Its IUPAC name is (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 68635721
• Molecular Formula: C32H41FN6O
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.33
• IUPAC Name: (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: C[C@H]1CN(/C(=N\C2C[C@@H]3C[C@@H]([C@H]2C)C3(C)C)Nc2ccc3c(=O)n(CCc4ccc(F)cc4)cnc3c2)CCN1
• InChI: InChI=1S/C32H41FN6O/c1-20-18-38(14-12-34-20)31(37-28-16-23-15-27(21(28)2)32(23,3)4)36-25-9-10-26-29(17-25)35-19-39(30(26)40)13-11-22-5-7-24(33)8-6-22/h5-10,17,19-21,23,27-28,34H,11-16,18H2,1-4H3,(H,36,37)/t20-,21+,23-,27-,28?/m0/s1
• InChIKey: UILGQLUHIKHPLA-QVJDRFGVSA-N
• XLogP: 4.91
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
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)-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The IUPAC name of (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 68635721) is (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

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

The canonical SMILES for (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is C[C@H]1CN(/C(=N\C2C[C@@H]3C[C@@H]([C@H]2C)C3(C)C)Nc2ccc3c(=O)n(CCc4ccc(F)cc4)cnc3c2)CCN1.

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

The InChIKey is UILGQLUHIKHPLA-QVJDRFGVSA-N. The full InChI is InChI=1S/C32H41FN6O/c1-20-18-38(14-12-34-20)31(37-28-16-23-15-27(21(28)2)32(23,3)4)36-25-9-10-26-29(17-25)35-19-39(30(26)40)13-11-22-5-7-24(33)8-6-22/h5-10,17,19-21,23,27-28,34H,11-16,18H2,1-4H3,(H,36,37)/t20-,21+,23-,27-,28?/m0/s1.

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

(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 544.72 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 68635721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).