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

C22H28ClN5O5S — CID 11964567

IUPAC1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCOCC12CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC(=O)N1CC1(CCN(C(C)=O)CC1)N2
InChIInChI=1S/C22H28ClN5O5S/c1-15(29)26-7-5-21(6-8-26)12-28-20(30)11-27(13-22(28,25-21)14-33-2)34(31,32)19-10-16-9-17(23)3-4-18(16)24-19/h3-4,9-10,24-25H,5-8,11-14H2,1-2H3
InChIKeyKYPRYGFLVMSMEL-UHFFFAOYSA-N
MW510.02 g/mol
LogP0.98
Rot. Bonds4

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

1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one (PubChem CID 11964567) has the molecular formula C22H28ClN5O5S and a molecular weight of 510.02 g/mol. Its IUPAC name is 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
PubChem CID11964567
Molecular FormulaC22H28ClN5O5S
Molecular Weight510.02 g/mol
Exact Mass509.15
IUPAC Name1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCOCC12CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC(=O)N1CC1(CCN(C(C)=O)CC1)N2
InChIInChI=1S/C22H28ClN5O5S/c1-15(29)26-7-5-21(6-8-26)12-28-20(30)11-27(13-22(28,25-21)14-33-2)34(31,32)19-10-16-9-17(23)3-4-18(16)24-19/h3-4,9-10,24-25H,5-8,11-14H2,1-2H3
InChIKeyKYPRYGFLVMSMEL-UHFFFAOYSA-N
XLogP0.98
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
The IUPAC name of 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one (CID 11964567) is 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one.
What is the SMILES notation for 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
The canonical SMILES for 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one is COCC12CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC(=O)N1CC1(CCN(C(C)=O)CC1)N2.
What is the InChIKey of 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
The InChIKey is KYPRYGFLVMSMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O5S/c1-15(29)26-7-5-21(6-8-26)12-28-20(30)11-27(13-22(28,25-21)14-33-2)34(31,32)19-10-16-9-17(23)3-4-18(16)24-19/h3-4,9-10,24-25H,5-8,11-14H2,1-2H3.
What are the key properties of 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one has a molecular weight of 510.02 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)spiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one is sourced from PubChem (CID 11964567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).