7-[(7-chloro-2H-chromen-3-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one

C26H29ClN4O6S — CID 10187877

IUPAC7-[(7-chloro-2H-chromen-3-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCOCC12CN(S(=O)(=O)C3=Cc4ccc(Cl)cc4OC3)CC(=O)N1CC1(CCN(c3ccncc3)CC1)O2
InChIInChI=1S/C26H29ClN4O6S/c1-35-18-26-17-30(38(33,34)22-12-19-2-3-20(27)13-23(19)36-15-22)14-24(32)31(26)16-25(37-26)6-10-29(11-7-25)21-4-8-28-9-5-21/h2-5,8-9,12-13H,6-7,10-11,14-18H2,1H3
InChIKeyRDVUQTSHOCHWNB-UHFFFAOYSA-N
MW561.06 g/mol
LogP2.35
Rot. Bonds5

About 7-[(7-chloro-2H-chromen-3-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one

7-[(7-chloro-2H-chromen-3-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one (PubChem CID 10187877) has the molecular formula C26H29ClN4O6S and a molecular weight of 561.06 g/mol. Its IUPAC name is 7-[(7-chloro-2H-chromen-3-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name7-[(7-chloro-2H-chromen-3-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
PubChem CID10187877
Molecular FormulaC26H29ClN4O6S
Molecular Weight561.06 g/mol
Exact Mass560.15
IUPAC Name7-[(7-chloro-2H-chromen-3-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCOCC12CN(S(=O)(=O)C3=Cc4ccc(Cl)cc4OC3)CC(=O)N1CC1(CCN(c3ccncc3)CC1)O2
InChIInChI=1S/C26H29ClN4O6S/c1-35-18-26-17-30(38(33,34)22-12-19-2-3-20(27)13-23(19)36-15-22)14-24(32)31(26)16-25(37-26)6-10-29(11-7-25)21-4-8-28-9-5-21/h2-5,8-9,12-13H,6-7,10-11,14-18H2,1H3
InChIKeyRDVUQTSHOCHWNB-UHFFFAOYSA-N
XLogP2.35
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.06
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(7-chloro-2H-chromen-3-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The IUPAC name of 7-[(7-chloro-2H-chromen-3-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one (CID 10187877) is 7-[(7-chloro-2H-chromen-3-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one.
What is the SMILES notation for 7-[(7-chloro-2H-chromen-3-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The canonical SMILES for 7-[(7-chloro-2H-chromen-3-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one is COCC12CN(S(=O)(=O)C3=Cc4ccc(Cl)cc4OC3)CC(=O)N1CC1(CCN(c3ccncc3)CC1)O2.
What is the InChIKey of 7-[(7-chloro-2H-chromen-3-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The InChIKey is RDVUQTSHOCHWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O6S/c1-35-18-26-17-30(38(33,34)22-12-19-2-3-20(27)13-23(19)36-15-22)14-24(32)31(26)16-25(37-26)6-10-29(11-7-25)21-4-8-28-9-5-21/h2-5,8-9,12-13H,6-7,10-11,14-18H2,1H3.
What are the key properties of 7-[(7-chloro-2H-chromen-3-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
7-[(7-chloro-2H-chromen-3-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one has a molecular weight of 561.06 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7-chloro-2H-chromen-3-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one is sourced from PubChem (CID 10187877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).