7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate

C30H35N3O7S — CID 68818763

About 7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate

7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate (PubChem CID 68818763) has the molecular formula C30H35N3O7S and a molecular weight of 581.69 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate.

Molecular Properties

• Compound Name: 7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
• PubChem CID: 68818763
• Molecular Formula: C30H35N3O7S
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.22
• IUPAC Name: 7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
• SMILES: COC(=O)C1C(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C2CCC1N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H35N3O7S/c1-18-16-19(22-8-6-7-9-23(22)31-18)17-39-20-10-12-21(13-11-20)41(36,37)32-27-25-15-14-24(26(27)28(34)38-5)33(25)29(35)40-30(2,3)4/h6-13,16,24-27,32H,14-15,17H2,1-5H3
• InChIKey: RYYHLAVSRQXYKG-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?

The IUPAC name of 7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate (CID 68818763) is 7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate.

What is the SMILES notation for 7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?

The canonical SMILES for 7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate is COC(=O)C1C(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C2CCC1N2C(=O)OC(C)(C)C.

What is the InChIKey of 7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?

The InChIKey is RYYHLAVSRQXYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7S/c1-18-16-19(22-8-6-7-9-23(22)31-18)17-39-20-10-12-21(13-11-20)41(36,37)32-27-25-15-14-24(26(27)28(34)38-5)33(25)29(35)40-30(2,3)4/h6-13,16,24-27,32H,14-15,17H2,1-5H3.

What are the key properties of 7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?

7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate has a molecular weight of 581.69 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate is sourced from PubChem (CID 68818763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).