ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

C31H40N2O4 — CID 53300020

About ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300020) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
• PubChem CID: 53300020
• Molecular Formula: C31H40N2O4
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.30
• IUPAC Name: ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
• SMILES: CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C2
• InChI: InChI=1S/C31H40N2O4/c1-2-37-29(36)31-10-6-9-26(31)33(19-21-7-4-3-5-8-21)28(35)25(18-31)14-27(34)32-20-30-15-22-11-23(16-30)13-24(12-22)17-30/h3-5,7-9,22-25H,2,6,10-20H2,1H3,(H,32,34)/t22?,23?,24?,25-,30?,31+/m1/s1
• InChIKey: YHXXYZRIZASOMM-STLWXPNUSA-N
• XLogP: 4.99
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

The IUPAC name of ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300020) is ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

What is the SMILES notation for ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

The canonical SMILES for ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C2.

What is the InChIKey of ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

The InChIKey is YHXXYZRIZASOMM-STLWXPNUSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-2-37-29(36)31-10-6-9-26(31)33(19-21-7-4-3-5-8-21)28(35)25(18-31)14-27(34)32-20-30-15-22-11-23(16-30)13-24(12-22)17-30/h3-5,7-9,22-25H,2,6,10-20H2,1H3,(H,32,34)/t22?,23?,24?,25-,30?,31+/m1/s1.

What are the key properties of ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 504.67 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).