4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

C29H31N5O2 — CID 162766495

About 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 162766495) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 162766495
• Molecular Formula: C29H31N5O2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.25
• IUPAC Name: 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• SMILES: CN1CCC[C@H]1COc1nc(N2C[C@H]3C[C@@H]2CN3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1
• InChI: InChI=1S/C29H31N5O2/c1-33-10-4-6-21(33)17-36-29-31-27-12-19(26-14-23(35)11-18-5-2-3-7-24(18)26)8-9-25(27)28(32-29)34-16-20-13-22(34)15-30-20/h2-3,5,7-9,11-12,14,20-22,30,35H,4,6,10,13,15-17H2,1H3/t20-,21+,22-/m1/s1
• InChIKey: RUBCGEGZIAUJMV-BHIFYINESA-N
• XLogP: 4.18
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (CID 162766495) is 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is CN1CCC[C@H]1COc1nc(N2C[C@H]3C[C@@H]2CN3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1.

What is the InChIKey of 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is RUBCGEGZIAUJMV-BHIFYINESA-N. The full InChI is InChI=1S/C29H31N5O2/c1-33-10-4-6-21(33)17-36-29-31-27-12-19(26-14-23(35)11-18-5-2-3-7-24(18)26)8-9-25(27)28(32-29)34-16-20-13-22(34)15-30-20/h2-3,5,7-9,11-12,14,20-22,30,35H,4,6,10,13,15-17H2,1H3/t20-,21+,22-/m1/s1.

What are the key properties of 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 481.60 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 162766495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).