ethyl 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H39N5O4 — CID 58089597

About ethyl 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58089597) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is ethyl 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 58089597
• Molecular Formula: C29H39N5O4
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.30
• IUPAC Name: ethyl 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(=O)Nc1c(C)noc1C)Cc1ccccc13)C2
• InChI: InChI=1S/C29H39N5O4/c1-4-37-28(36)34-22-9-10-23(34)16-24(15-22)32-13-11-29(12-14-32)18-33(17-21-7-5-6-8-25(21)29)27(35)30-26-19(2)31-38-20(26)3/h5-8,22-24H,4,9-18H2,1-3H3,(H,30,35)
• InChIKey: WEQBDGDSCNNFKW-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 91.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of ethyl 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58089597) is ethyl 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for ethyl 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for ethyl 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(=O)Nc1c(C)noc1C)Cc1ccccc13)C2.

What is the InChIKey of ethyl 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is WEQBDGDSCNNFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-4-37-28(36)34-22-9-10-23(34)16-24(15-22)32-13-11-29(12-14-32)18-33(17-21-7-5-6-8-25(21)29)27(35)30-26-19(2)31-38-20(26)3/h5-8,22-24H,4,9-18H2,1-3H3,(H,30,35).

What are the key properties of ethyl 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

ethyl 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 521.66 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58089597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).