3-[(1R)-1-[[8-methoxy-7-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline

C27H30F3N5O2 — CID 166476248

About 3-[(1R)-1-[[8-methoxy-7-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline

3-[(1R)-1-[[8-methoxy-7-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline (PubChem CID 166476248) has the molecular formula C27H30F3N5O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 3-[(1R)-1-[[8-methoxy-7-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[(1R)-1-[[8-methoxy-7-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline
• PubChem CID: 166476248
• Molecular Formula: C27H30F3N5O2
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.24
• IUPAC Name: 3-[(1R)-1-[[8-methoxy-7-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline
• SMILES: COc1cc2c(cc1OCC13CC(C1)[C@@H]3C)/c(=N/[C@H](C)c1cc(N)cc(C(F)(F)F)c1)nc1n2CCN1
• InChI: InChI=1S/C27H30F3N5O2/c1-14-17-11-26(14,12-17)13-37-23-9-20-21(10-22(23)36-3)35-5-4-32-25(35)34-24(20)33-15(2)16-6-18(27(28,29)30)8-19(31)7-16/h6-10,14-15,17H,4-5,11-13,31H2,1-3H3,(H,32,33,34)/t14-,15+,17?,26?/m0/s1
• InChIKey: IOWYSAFXYILPQO-KIRADHHHSA-N
• XLogP: 5.16
• TPSA: 86.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[8-methoxy-7-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline?

The IUPAC name of 3-[(1R)-1-[[8-methoxy-7-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline (CID 166476248) is 3-[(1R)-1-[[8-methoxy-7-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline.

What is the SMILES notation for 3-[(1R)-1-[[8-methoxy-7-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline?

The canonical SMILES for 3-[(1R)-1-[[8-methoxy-7-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline is COc1cc2c(cc1OCC13CC(C1)[C@@H]3C)/c(=N/[C@H](C)c1cc(N)cc(C(F)(F)F)c1)nc1n2CCN1.

What is the InChIKey of 3-[(1R)-1-[[8-methoxy-7-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline?

The InChIKey is IOWYSAFXYILPQO-KIRADHHHSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-14-17-11-26(14,12-17)13-37-23-9-20-21(10-22(23)36-3)35-5-4-32-25(35)34-24(20)33-15(2)16-6-18(27(28,29)30)8-19(31)7-16/h6-10,14-15,17H,4-5,11-13,31H2,1-3H3,(H,32,33,34)/t14-,15+,17?,26?/m0/s1.

What are the key properties of 3-[(1R)-1-[[8-methoxy-7-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline?

3-[(1R)-1-[[8-methoxy-7-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline has a molecular weight of 513.56 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[[8-methoxy-7-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 166476248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).