4-[4-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

C32H37N5O3 — CID 162766176

About 4-[4-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

4-[4-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 162766176) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 4-[4-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 162766176
• Molecular Formula: C32H37N5O3
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.29
• IUPAC Name: 4-[4-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• SMILES: CN1CCC[C@H]1COc1nc(N2C3CCC2CN(CCO)C3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1
• InChI: InChI=1S/C32H37N5O3/c1-35-12-4-6-25(35)20-40-32-33-30-16-22(29-17-26(39)15-21-5-2-3-7-27(21)29)8-11-28(30)31(34-32)37-23-9-10-24(37)19-36(18-23)13-14-38/h2-3,5,7-8,11,15-17,23-25,38-39H,4,6,9-10,12-14,18-20H2,1H3/t23?,24?,25-/m0/s1
• InChIKey: NQMJIVOCMSVHLY-STEQJIOHSA-N
• XLogP: 4.27
• TPSA: 85.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (CID 162766176) is 4-[4-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is CN1CCC[C@H]1COc1nc(N2C3CCC2CN(CCO)C3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1.

What is the InChIKey of 4-[4-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is NQMJIVOCMSVHLY-STEQJIOHSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-35-12-4-6-25(35)20-40-32-33-30-16-22(29-17-26(39)15-21-5-2-3-7-27(21)29)8-11-28(30)31(34-32)37-23-9-10-24(37)19-36(18-23)13-14-38/h2-3,5,7-8,11,15-17,23-25,38-39H,4,6,9-10,12-14,18-20H2,1H3/t23?,24?,25-/m0/s1.

What are the key properties of 4-[4-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?

4-[4-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 539.68 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 162766176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).