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

C34H45FN6O2 — CID 21027502

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

(3S)-N-[2-[2-(2-fluoro-4-methoxyphenyl)ethyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 21027502) has the molecular formula C34H45FN6O2 and a molecular weight of 588.77 g/mol. Its IUPAC name is (3S)-N-[2-[2-(2-fluoro-4-methoxyphenyl)ethyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S)-N-[2-[2-(2-fluoro-4-methoxyphenyl)ethyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 21027502
• Molecular Formula: C34H45FN6O2
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.36
• IUPAC Name: (3S)-N-[2-[2-(2-fluoro-4-methoxyphenyl)ethyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: COc1ccc(CCc2nc3cc(N/C(=N/C4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)N4CCN[C@@H](C)C4)ccc3c(=O)n2C)c(F)c1
• InChI: InChI=1S/C34H45FN6O2/c1-20-19-41(14-13-36-20)33(39-29-16-23-15-27(21(29)2)34(23,3)4)37-24-9-11-26-30(17-24)38-31(40(5)32(26)42)12-8-22-7-10-25(43-6)18-28(22)35/h7,9-11,17-18,20-21,23,27,29,36H,8,12-16,19H2,1-6H3,(H,37,39)/t20-,21-,23+,27-,29?/m0/s1
• InChIKey: OXLYXNGYFUEDJW-SPJOBNOMSA-N
• XLogP: 5.00
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	5.00
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-(2-fluoro-4-methoxyphenyl)ethyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The IUPAC name of (3S)-N-[2-[2-(2-fluoro-4-methoxyphenyl)ethyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 21027502) is (3S)-N-[2-[2-(2-fluoro-4-methoxyphenyl)ethyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

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

The canonical SMILES for (3S)-N-[2-[2-(2-fluoro-4-methoxyphenyl)ethyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is COc1ccc(CCc2nc3cc(N/C(=N/C4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)N4CCN[C@@H](C)C4)ccc3c(=O)n2C)c(F)c1.

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

The InChIKey is OXLYXNGYFUEDJW-SPJOBNOMSA-N. The full InChI is InChI=1S/C34H45FN6O2/c1-20-19-41(14-13-36-20)33(39-29-16-23-15-27(21(29)2)34(23,3)4)37-24-9-11-26-30(17-24)38-31(40(5)32(26)42)12-8-22-7-10-25(43-6)18-28(22)35/h7,9-11,17-18,20-21,23,27,29,36H,8,12-16,19H2,1-6H3,(H,37,39)/t20-,21-,23+,27-,29?/m0/s1.

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

(3S)-N-[2-[2-(2-fluoro-4-methoxyphenyl)ethyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 588.77 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[2-(2-fluoro-4-methoxyphenyl)ethyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 21027502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).