7-[7-bromo-6-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid

C23H30BrN5O4 — CID 175930542

About 7-[7-bromo-6-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid

7-[7-bromo-6-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 175930542) has the molecular formula C23H30BrN5O4 and a molecular weight of 520.43 g/mol. Its IUPAC name is 7-[7-bromo-6-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[7-bromo-6-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
• PubChem CID: 175930542
• Molecular Formula: C23H30BrN5O4
• Molecular Weight: 520.43 g/mol
• Exact Mass: 519.15
• IUPAC Name: 7-[7-bromo-6-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
• SMILES: COc1cc2c(N3CCC4(CC3)CN(C(=O)O)C4)nc(OC[C@H]3CCCN3C)nc2cc1Br
• InChI: InChI=1S/C23H30BrN5O4/c1-27-7-3-4-15(27)12-33-21-25-18-11-17(24)19(32-2)10-16(18)20(26-21)28-8-5-23(6-9-28)13-29(14-23)22(30)31/h10-11,15H,3-9,12-14H2,1-2H3,(H,30,31)/t15-/m1/s1
• InChIKey: APJVRPPYTVKBJQ-OAHLLOKOSA-N
• XLogP: 3.45
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.43
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[7-bromo-6-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?

The IUPAC name of 7-[7-bromo-6-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid (CID 175930542) is 7-[7-bromo-6-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid.

What is the SMILES notation for 7-[7-bromo-6-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?

The canonical SMILES for 7-[7-bromo-6-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid is COc1cc2c(N3CCC4(CC3)CN(C(=O)O)C4)nc(OC[C@H]3CCCN3C)nc2cc1Br.

What is the InChIKey of 7-[7-bromo-6-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?

The InChIKey is APJVRPPYTVKBJQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H30BrN5O4/c1-27-7-3-4-15(27)12-33-21-25-18-11-17(24)19(32-2)10-16(18)20(26-21)28-8-5-23(6-9-28)13-29(14-23)22(30)31/h10-11,15H,3-9,12-14H2,1-2H3,(H,30,31)/t15-/m1/s1.

What are the key properties of 7-[7-bromo-6-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?

7-[7-bromo-6-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 520.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-bromo-6-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 175930542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).