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

C34H44FN5O3 — CID 69057563

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

(2S,6R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2,6-dimethyl-N'-[(1R,2R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide (PubChem CID 69057563) has the molecular formula C34H44FN5O3 and a molecular weight of 589.76 g/mol. Its IUPAC name is (2S,6R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2,6-dimethyl-N'-[(1R,2R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide.

Molecular Properties

• Compound Name: (2S,6R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2,6-dimethyl-N'-[(1R,2R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide
• PubChem CID: 69057563
• Molecular Formula: C34H44FN5O3
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.34
• IUPAC Name: (2S,6R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2,6-dimethyl-N'-[(1R,2R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide
• SMILES: COc1ccc(CCn2cnc3cc(N/C(=N/C4C[C@H]5C[C@H]([C@H]4C)C5(C)C)N4C[C@@H](C)O[C@@H](C)C4)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C34H44FN5O3/c1-20-17-40(18-21(2)43-20)33(38-30-14-24-13-28(22(30)3)34(24,4)5)37-25-8-10-27-31(15-25)36-19-39(32(27)41)12-11-23-7-9-26(42-6)16-29(23)35/h7-10,15-16,19-22,24,28,30H,11-14,17-18H2,1-6H3,(H,37,38)/t20-,21+,22-,24-,28-,30?/m1/s1
• InChIKey: KLXGHRJLILYZQV-QPNCEQFASA-N
• XLogP: 5.73
• TPSA: 80.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
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 (2S,6R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2,6-dimethyl-N'-[(1R,2R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide?

The IUPAC name of (2S,6R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2,6-dimethyl-N'-[(1R,2R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide (CID 69057563) is (2S,6R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2,6-dimethyl-N'-[(1R,2R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide.

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

The canonical SMILES for (2S,6R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2,6-dimethyl-N'-[(1R,2R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide is COc1ccc(CCn2cnc3cc(N/C(=N/C4C[C@H]5C[C@H]([C@H]4C)C5(C)C)N4C[C@@H](C)O[C@@H](C)C4)ccc3c2=O)c(F)c1.

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

The InChIKey is KLXGHRJLILYZQV-QPNCEQFASA-N. The full InChI is InChI=1S/C34H44FN5O3/c1-20-17-40(18-21(2)43-20)33(38-30-14-24-13-28(22(30)3)34(24,4)5)37-25-8-10-27-31(15-25)36-19-39(32(27)41)12-11-23-7-9-26(42-6)16-29(23)35/h7-10,15-16,19-22,24,28,30H,11-14,17-18H2,1-6H3,(H,37,38)/t20-,21+,22-,24-,28-,30?/m1/s1.

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

(2S,6R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2,6-dimethyl-N'-[(1R,2R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide has a molecular weight of 589.76 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2,6-dimethyl-N'-[(1R,2R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide is sourced from PubChem (CID 69057563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).