3-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide

C29H32N6O2 — CID 162766642

About 3-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide

3-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide (PubChem CID 162766642) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 3-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
• PubChem CID: 162766642
• Molecular Formula: C29H32N6O2
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.26
• IUPAC Name: 3-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
• SMILES: CN(C)C(=O)CCNc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1
• InChI: InChI=1S/C29H32N6O2/c1-34(2)27(37)11-12-30-29-32-26-14-19(25-15-22(36)13-18-5-3-4-6-23(18)25)7-10-24(26)28(33-29)35-16-20-8-9-21(17-35)31-20/h3-7,10,13-15,20-21,31,36H,8-9,11-12,16-17H2,1-2H3,(H,30,32,33)/t20-,21+
• InChIKey: OFKLICXBGQAIQG-OYRHEFFESA-N
• XLogP: 3.99
• TPSA: 93.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

The IUPAC name of 3-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide (CID 162766642) is 3-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

The canonical SMILES for 3-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide is CN(C)C(=O)CCNc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1.

What is the InChIKey of 3-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

The InChIKey is OFKLICXBGQAIQG-OYRHEFFESA-N. The full InChI is InChI=1S/C29H32N6O2/c1-34(2)27(37)11-12-30-29-32-26-14-19(25-15-22(36)13-18-5-3-4-6-23(18)25)7-10-24(26)28(33-29)35-16-20-8-9-21(17-35)31-20/h3-7,10,13-15,20-21,31,36H,8-9,11-12,16-17H2,1-2H3,(H,30,32,33)/t20-,21+.

What are the key properties of 3-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

3-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide has a molecular weight of 496.62 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 162766642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).