2-[[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-5-oxo-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-yl]methyl-methylamino]acetic acid

C25H32ClN5O7S — CID 11842658

IUPAC2-[[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-5-oxo-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-yl]methyl-methylamino]acetic acid
SMILESCCC(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(CN(C)CC(=O)O)O2
InChIInChI=1S/C25H32ClN5O7S/c1-3-21(32)29-8-6-24(7-9-29)14-31-22(33)12-30(16-25(31,38-24)15-28(2)13-23(34)35)39(36,37)20-11-17-10-18(26)4-5-19(17)27-20/h4-5,10-11,27H,3,6-9,12-16H2,1-2H3,(H,34,35)
InChIKeyVXJGDFUAAMFCFC-UHFFFAOYSA-N
MW582.08 g/mol
LogP1.17
Rot. Bonds7

About 2-[[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-5-oxo-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-yl]methyl-methylamino]acetic acid

2-[[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-5-oxo-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-yl]methyl-methylamino]acetic acid (PubChem CID 11842658) has the molecular formula C25H32ClN5O7S and a molecular weight of 582.08 g/mol. Its IUPAC name is 2-[[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-5-oxo-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-5-oxo-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-yl]methyl-methylamino]acetic acid
PubChem CID11842658
Molecular FormulaC25H32ClN5O7S
Molecular Weight582.08 g/mol
Exact Mass581.17
IUPAC Name2-[[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-5-oxo-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-yl]methyl-methylamino]acetic acid
SMILESCCC(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(CN(C)CC(=O)O)O2
InChIInChI=1S/C25H32ClN5O7S/c1-3-21(32)29-8-6-24(7-9-29)14-31-22(33)12-30(16-25(31,38-24)15-28(2)13-23(34)35)39(36,37)20-11-17-10-18(26)4-5-19(17)27-20/h4-5,10-11,27H,3,6-9,12-16H2,1-2H3,(H,34,35)
InChIKeyVXJGDFUAAMFCFC-UHFFFAOYSA-N
XLogP1.17
TPSA143.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.08
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-5-oxo-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-yl]methyl-methylamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-5-oxo-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-5-oxo-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-yl]methyl-methylamino]acetic acid (CID 11842658) is 2-[[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-5-oxo-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-5-oxo-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-5-oxo-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-yl]methyl-methylamino]acetic acid is CCC(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(CN(C)CC(=O)O)O2.
What is the InChIKey of 2-[[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-5-oxo-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-yl]methyl-methylamino]acetic acid?
The InChIKey is VXJGDFUAAMFCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O7S/c1-3-21(32)29-8-6-24(7-9-29)14-31-22(33)12-30(16-25(31,38-24)15-28(2)13-23(34)35)39(36,37)20-11-17-10-18(26)4-5-19(17)27-20/h4-5,10-11,27H,3,6-9,12-16H2,1-2H3,(H,34,35).
What are the key properties of 2-[[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-5-oxo-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-yl]methyl-methylamino]acetic acid?
2-[[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-5-oxo-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-yl]methyl-methylamino]acetic acid has a molecular weight of 582.08 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-5-oxo-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 11842658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).