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

C40H49FN6O2 — CID 69208060

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

(3R,5S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide (PubChem CID 69208060) has the molecular formula C40H49FN6O2 and a molecular weight of 664.87 g/mol. Its IUPAC name is (3R,5S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide.

Molecular Properties

• Compound Name: (3R,5S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide
• PubChem CID: 69208060
• Molecular Formula: C40H49FN6O2
• Molecular Weight: 664.87 g/mol
• Exact Mass: 664.39
• IUPAC Name: (3R,5S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide
• SMILES: COc1ccc(CCn2c(-c3cccnc3)nc3cc(N/C(=N/[C@H]4C[C@H]5C[C@H]([C@H]4C)C5(C)C)N4C[C@H](C)C[C@H](C)C4)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C40H49FN6O2/c1-24-16-25(2)23-46(22-24)39(45-35-18-29-17-33(26(35)3)40(29,4)5)43-30-10-12-32-36(19-30)44-37(28-8-7-14-42-21-28)47(38(32)48)15-13-27-9-11-31(49-6)20-34(27)41/h7-12,14,19-21,24-26,29,33,35H,13,15-18,22-23H2,1-6H3,(H,43,45)/t24-,25+,26-,29-,33-,35+/m1/s1
• InChIKey: TXVSZMJHCDBXLY-YXQJYVOCSA-N
• XLogP: 7.67
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.87
LogP ≤ 5	7.67
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 (3R,5S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide?

The IUPAC name of (3R,5S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide (CID 69208060) is (3R,5S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide.

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

The canonical SMILES for (3R,5S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide is COc1ccc(CCn2c(-c3cccnc3)nc3cc(N/C(=N/[C@H]4C[C@H]5C[C@H]([C@H]4C)C5(C)C)N4C[C@H](C)C[C@H](C)C4)ccc3c2=O)c(F)c1.

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

The InChIKey is TXVSZMJHCDBXLY-YXQJYVOCSA-N. The full InChI is InChI=1S/C40H49FN6O2/c1-24-16-25(2)23-46(22-24)39(45-35-18-29-17-33(26(35)3)40(29,4)5)43-30-10-12-32-36(19-30)44-37(28-8-7-14-42-21-28)47(38(32)48)15-13-27-9-11-31(49-6)20-34(27)41/h7-12,14,19-21,24-26,29,33,35H,13,15-18,22-23H2,1-6H3,(H,43,45)/t24-,25+,26-,29-,33-,35+/m1/s1.

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

(3R,5S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide has a molecular weight of 664.87 g/mol, XLogP of 7.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide is sourced from PubChem (CID 69208060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).