2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide

C21H27N3O3 — CID 136755739

About 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide

2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide (PubChem CID 136755739) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• PubChem CID: 136755739
• Molecular Formula: C21H27N3O3
• Molecular Weight: 369.47 g/mol
• Exact Mass: 369.21
• IUPAC Name: 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• SMILES: COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2
• InChI: InChI=1S/C21H27N3O3/c1-27-9-8-24(20(25)12-16-11-14-6-7-15(16)10-14)13-19-22-18-5-3-2-4-17(18)21(26)23-19/h2-5,14-16H,6-13H2,1H3,(H,22,23,26)/t14-,15-,16+/m0/s1
• InChIKey: XDKLNFSETJSLGT-HRCADAONSA-N
• XLogP: 2.72
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.47
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

The IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide (CID 136755739) is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide is COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2.

What is the InChIKey of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

The InChIKey is XDKLNFSETJSLGT-HRCADAONSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-27-9-8-24(20(25)12-16-11-14-6-7-15(16)10-14)13-19-22-18-5-3-2-4-17(18)21(26)23-19/h2-5,14-16H,6-13H2,1H3,(H,22,23,26)/t14-,15-,16+/m0/s1.

What are the key properties of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide has a molecular weight of 369.47 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide is sourced from PubChem (CID 136755739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).