tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-oxo-1H-pyridin-3-yl)bicyclo[2.2.2]octane-1-carboxylate

C35H36BrN3O4 — CID 176682868

About tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-oxo-1H-pyridin-3-yl)bicyclo[2.2.2]octane-1-carboxylate

tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-oxo-1H-pyridin-3-yl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 176682868) has the molecular formula C35H36BrN3O4 and a molecular weight of 642.59 g/mol. Its IUPAC name is tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-oxo-1H-pyridin-3-yl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-oxo-1H-pyridin-3-yl)bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 176682868
• Molecular Formula: C35H36BrN3O4
• Molecular Weight: 642.59 g/mol
• Exact Mass: 641.19
• IUPAC Name: tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-oxo-1H-pyridin-3-yl)bicyclo[2.2.2]octane-1-carboxylate
• SMILES: Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(CC1)CC2c1ccc[nH]c1=O
• InChI: InChI=1S/C35H36BrN3O4/c1-21-28(25-19-23(36)12-13-27(25)38-29(21)22-9-6-5-7-10-22)31(41)39-35-16-14-34(15-17-35,32(42)43-33(2,3)4)20-26(35)24-11-8-18-37-30(24)40/h5-13,18-19,26H,14-17,20H2,1-4H3,(H,37,40)(H,39,41)
• InChIKey: WJOILFULWYWWRO-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.59
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-oxo-1H-pyridin-3-yl)bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-oxo-1H-pyridin-3-yl)bicyclo[2.2.2]octane-1-carboxylate (CID 176682868) is tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-oxo-1H-pyridin-3-yl)bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-oxo-1H-pyridin-3-yl)bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-oxo-1H-pyridin-3-yl)bicyclo[2.2.2]octane-1-carboxylate is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(CC1)CC2c1ccc[nH]c1=O.

What is the InChIKey of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-oxo-1H-pyridin-3-yl)bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is WJOILFULWYWWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36BrN3O4/c1-21-28(25-19-23(36)12-13-27(25)38-29(21)22-9-6-5-7-10-22)31(41)39-35-16-14-34(15-17-35,32(42)43-33(2,3)4)20-26(35)24-11-8-18-37-30(24)40/h5-13,18-19,26H,14-17,20H2,1-4H3,(H,37,40)(H,39,41).

What are the key properties of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-oxo-1H-pyridin-3-yl)bicyclo[2.2.2]octane-1-carboxylate?

tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-oxo-1H-pyridin-3-yl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 642.59 g/mol, XLogP of 7.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-oxo-1H-pyridin-3-yl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 176682868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).