ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate

C19H26N3O5+ — CID 135767708

About ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate (PubChem CID 135767708) has the molecular formula C19H26N3O5+ and a molecular weight of 376.43 g/mol. Its IUPAC name is ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate
• PubChem CID: 135767708
• Molecular Formula: C19H26N3O5+
• Molecular Weight: 376.43 g/mol
• Exact Mass: 376.19
• IUPAC Name: ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCC[NH+](Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)C1
• InChI: InChI=1S/C19H25N3O5/c1-4-27-19(24)12-6-5-7-22(10-12)11-17-20-14-9-16(26-3)15(25-2)8-13(14)18(23)21-17/h8-9,12H,4-7,10-11H2,1-3H3,(H,20,21,23)/p+1/t12-/m0/s1
• InChIKey: PWTKKZUTKPKQPR-LBPRGKRZSA-O
• XLogP: 0.30
• TPSA: 94.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.43
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate (CID 135767708) is ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)C1.

What is the InChIKey of ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate?

The InChIKey is PWTKKZUTKPKQPR-LBPRGKRZSA-O. The full InChI is InChI=1S/C19H25N3O5/c1-4-27-19(24)12-6-5-7-22(10-12)11-17-20-14-9-16(26-3)15(25-2)8-13(14)18(23)21-17/h8-9,12H,4-7,10-11H2,1-3H3,(H,20,21,23)/p+1/t12-/m0/s1.

What are the key properties of ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate?

ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 135767708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).