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

C25H27ClN6O6S — CID 11964884

IUPAC1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(pyrimidin-2-yloxymethyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCC(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(COc1ncccn1)O2
InChIInChI=1S/C25H27ClN6O6S/c1-17(33)30-9-5-24(6-10-30)14-32-22(34)13-31(15-25(32,38-24)16-37-23-27-7-2-8-28-23)39(35,36)21-12-18-11-19(26)3-4-20(18)29-21/h2-4,7-8,11-12,29H,5-6,9-10,13-16H2,1H3
InChIKeyPDZJBCNTEDKSRO-UHFFFAOYSA-N
MW575.05 g/mol
LogP1.63
Rot. Bonds5

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

1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(pyrimidin-2-yloxymethyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one (PubChem CID 11964884) has the molecular formula C25H27ClN6O6S and a molecular weight of 575.05 g/mol. Its IUPAC name is 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(pyrimidin-2-yloxymethyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(pyrimidin-2-yloxymethyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
PubChem CID11964884
Molecular FormulaC25H27ClN6O6S
Molecular Weight575.05 g/mol
Exact Mass574.14
IUPAC Name1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(pyrimidin-2-yloxymethyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCC(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(COc1ncccn1)O2
InChIInChI=1S/C25H27ClN6O6S/c1-17(33)30-9-5-24(6-10-30)14-32-22(34)13-31(15-25(32,38-24)16-37-23-27-7-2-8-28-23)39(35,36)21-12-18-11-19(26)3-4-20(18)29-21/h2-4,7-8,11-12,29H,5-6,9-10,13-16H2,1H3
InChIKeyPDZJBCNTEDKSRO-UHFFFAOYSA-N
XLogP1.63
TPSA138.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.05
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(pyrimidin-2-yloxymethyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The IUPAC name of 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(pyrimidin-2-yloxymethyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one (CID 11964884) is 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(pyrimidin-2-yloxymethyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one.
What is the SMILES notation for 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(pyrimidin-2-yloxymethyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The canonical SMILES for 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(pyrimidin-2-yloxymethyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one is CC(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(COc1ncccn1)O2.
What is the InChIKey of 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(pyrimidin-2-yloxymethyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The InChIKey is PDZJBCNTEDKSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O6S/c1-17(33)30-9-5-24(6-10-30)14-32-22(34)13-31(15-25(32,38-24)16-37-23-27-7-2-8-28-23)39(35,36)21-12-18-11-19(26)3-4-20(18)29-21/h2-4,7-8,11-12,29H,5-6,9-10,13-16H2,1H3.
What are the key properties of 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(pyrimidin-2-yloxymethyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(pyrimidin-2-yloxymethyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one has a molecular weight of 575.05 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(pyrimidin-2-yloxymethyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one is sourced from PubChem (CID 11964884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).