(2S)-2-[[4-amino-3-(difluoromethyl)-5-(iodomethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butane-1,4-dione

C39H47F2IN8O3 — CID 163442882

About (2S)-2-[[4-amino-3-(difluoromethyl)-5-(iodomethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butane-1,4-dione

(2S)-2-[[4-amino-3-(difluoromethyl)-5-(iodomethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 163442882) has the molecular formula C39H47F2IN8O3 and a molecular weight of 840.76 g/mol. Its IUPAC name is (2S)-2-[[4-amino-3-(difluoromethyl)-5-(iodomethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-[[4-amino-3-(difluoromethyl)-5-(iodomethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 163442882
• Molecular Formula: C39H47F2IN8O3
• Molecular Weight: 840.76 g/mol
• Exact Mass: 840.28
• IUPAC Name: (2S)-2-[[4-amino-3-(difluoromethyl)-5-(iodomethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: CN1CC2CC1CN2C1CCN(C(=O)[C@H](CC(=O)N2CCC(n3c(=O)[nH]c4c5ccccc5ncc43)CC2)Cc2cc(CI)c(N)c(C(F)F)c2)CC1
• InChI: InChI=1S/C39H47F2IN8O3/c1-46-21-29-18-28(46)22-49(29)26-6-12-48(13-7-26)38(52)24(14-23-15-25(19-42)35(43)31(16-23)37(40)41)17-34(51)47-10-8-27(9-11-47)50-33-20-44-32-5-3-2-4-30(32)36(33)45-39(50)53/h2-5,15-16,20,24,26-29,37H,6-14,17-19,21-22,43H2,1H3,(H,45,53)/t24-,28?,29?/m0/s1
• InChIKey: BAAPTNBWRKPYTO-NXGPHGMSSA-N
• XLogP: 5.12
• TPSA: 123.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.76
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-3-(difluoromethyl)-5-(iodomethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The IUPAC name of (2S)-2-[[4-amino-3-(difluoromethyl)-5-(iodomethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 163442882) is (2S)-2-[[4-amino-3-(difluoromethyl)-5-(iodomethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butane-1,4-dione.

What is the SMILES notation for (2S)-2-[[4-amino-3-(difluoromethyl)-5-(iodomethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for (2S)-2-[[4-amino-3-(difluoromethyl)-5-(iodomethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butane-1,4-dione is CN1CC2CC1CN2C1CCN(C(=O)[C@H](CC(=O)N2CCC(n3c(=O)[nH]c4c5ccccc5ncc43)CC2)Cc2cc(CI)c(N)c(C(F)F)c2)CC1.

What is the InChIKey of (2S)-2-[[4-amino-3-(difluoromethyl)-5-(iodomethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The InChIKey is BAAPTNBWRKPYTO-NXGPHGMSSA-N. The full InChI is InChI=1S/C39H47F2IN8O3/c1-46-21-29-18-28(46)22-49(29)26-6-12-48(13-7-26)38(52)24(14-23-15-25(19-42)35(43)31(16-23)37(40)41)17-34(51)47-10-8-27(9-11-47)50-33-20-44-32-5-3-2-4-30(32)36(33)45-39(50)53/h2-5,15-16,20,24,26-29,37H,6-14,17-19,21-22,43H2,1H3,(H,45,53)/t24-,28?,29?/m0/s1.

What are the key properties of (2S)-2-[[4-amino-3-(difluoromethyl)-5-(iodomethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butane-1,4-dione?

(2S)-2-[[4-amino-3-(difluoromethyl)-5-(iodomethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 840.76 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-amino-3-(difluoromethyl)-5-(iodomethyl)phenyl]methyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-4-[4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 163442882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).