3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide

C29H31N5O3 — CID 162766141

About 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide (PubChem CID 162766141) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide
• PubChem CID: 162766141
• Molecular Formula: C29H31N5O3
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.24
• IUPAC Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide
• SMILES: CN(C)C(=O)CCOc1nc(N2CC3CCC(C2)N3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1
• InChI: InChI=1S/C29H31N5O3/c1-33(2)27(36)11-12-37-29-31-26-14-19(25-15-22(35)13-18-5-3-4-6-23(18)25)7-10-24(26)28(32-29)34-16-20-8-9-21(17-34)30-20/h3-7,10,13-15,20-21,30,35H,8-9,11-12,16-17H2,1-2H3
• InChIKey: NZELXVKGIISBBL-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide?

The IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide (CID 162766141) is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide?

The canonical SMILES for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide is CN(C)C(=O)CCOc1nc(N2CC3CCC(C2)N3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1.

What is the InChIKey of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide?

The InChIKey is NZELXVKGIISBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-33(2)27(36)11-12-37-29-31-26-14-19(25-15-22(35)13-18-5-3-4-6-23(18)25)7-10-24(26)28(32-29)34-16-20-8-9-21(17-34)30-20/h3-7,10,13-15,20-21,30,35H,8-9,11-12,16-17H2,1-2H3.

What are the key properties of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide?

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide has a molecular weight of 497.60 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide is sourced from PubChem (CID 162766141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).