8a-(aminomethyl)-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one

C22H28ClN5O5S — CID 11964882

About 8a-(aminomethyl)-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one

8a-(aminomethyl)-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one (PubChem CID 11964882) has the molecular formula C22H28ClN5O5S and a molecular weight of 510.02 g/mol. Its IUPAC name is 8a-(aminomethyl)-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one.

Molecular Properties

• Compound Name: 8a-(aminomethyl)-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
• PubChem CID: 11964882
• Molecular Formula: C22H28ClN5O5S
• Molecular Weight: 510.02 g/mol
• Exact Mass: 509.15
• IUPAC Name: 8a-(aminomethyl)-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
• SMILES: CCC(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(CN)O2
• InChI: InChI=1S/C22H28ClN5O5S/c1-2-19(29)26-7-5-21(6-8-26)13-28-20(30)11-27(14-22(28,12-24)33-21)34(31,32)18-10-15-9-16(23)3-4-17(15)25-18/h3-4,9-10,25H,2,5-8,11-14,24H2,1H3
• InChIKey: RYCUTTWDPLEYMF-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 129.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8a-(aminomethyl)-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?

The IUPAC name of 8a-(aminomethyl)-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one (CID 11964882) is 8a-(aminomethyl)-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one.

What is the SMILES notation for 8a-(aminomethyl)-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?

The canonical SMILES for 8a-(aminomethyl)-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one is CCC(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(CN)O2.

What is the InChIKey of 8a-(aminomethyl)-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?

The InChIKey is RYCUTTWDPLEYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O5S/c1-2-19(29)26-7-5-21(6-8-26)13-28-20(30)11-27(14-22(28,12-24)33-21)34(31,32)18-10-15-9-16(23)3-4-17(15)25-18/h3-4,9-10,25H,2,5-8,11-14,24H2,1H3.

What are the key properties of 8a-(aminomethyl)-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?

8a-(aminomethyl)-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one has a molecular weight of 510.02 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8a-(aminomethyl)-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one is sourced from PubChem (CID 11964882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).