(3S,6R,10S)-4-acetyl-8-[[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

C18H21N7O7S — CID 67769836

IUPAC(3S,6R,10S)-4-acetyl-8-[[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCC(=O)N1C[C@H]2OC(CSc3nnnn3CC(=O)N3CCOCC3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23
InChIInChI=1S/C18H21N7O7S/c1-9(26)23-6-10-13-15(23)16(28)25(13)14(17(29)30)11(32-10)8-33-18-19-20-21-24(18)7-12(27)22-2-4-31-5-3-22/h10,13,15H,2-8H2,1H3,(H,29,30)/t10-,13-,15+/m1/s1
InChIKeyLXXHHFQNJMDPPT-YVLXSGLVSA-N
MW479.48 g/mol
LogP-2.24
Rot. Bonds6

About (3S,6R,10S)-4-acetyl-8-[[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

(3S,6R,10S)-4-acetyl-8-[[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 67769836) has the molecular formula C18H21N7O7S and a molecular weight of 479.48 g/mol. Its IUPAC name is (3S,6R,10S)-4-acetyl-8-[[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Name(3S,6R,10S)-4-acetyl-8-[[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID67769836
Molecular FormulaC18H21N7O7S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC Name(3S,6R,10S)-4-acetyl-8-[[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCC(=O)N1C[C@H]2OC(CSc3nnnn3CC(=O)N3CCOCC3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23
InChIInChI=1S/C18H21N7O7S/c1-9(26)23-6-10-13-15(23)16(28)25(13)14(17(29)30)11(32-10)8-33-18-19-20-21-24(18)7-12(27)22-2-4-31-5-3-22/h10,13,15H,2-8H2,1H3,(H,29,30)/t10-,13-,15+/m1/s1
InChIKeyLXXHHFQNJMDPPT-YVLXSGLVSA-N
XLogP-2.24
TPSA160.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.48
LogP ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (3S,6R,10S)-4-acetyl-8-[[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,10S)-4-acetyl-8-[[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of (3S,6R,10S)-4-acetyl-8-[[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 67769836) is (3S,6R,10S)-4-acetyl-8-[[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.
What is the SMILES notation for (3S,6R,10S)-4-acetyl-8-[[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for (3S,6R,10S)-4-acetyl-8-[[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is CC(=O)N1C[C@H]2OC(CSc3nnnn3CC(=O)N3CCOCC3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.
What is the InChIKey of (3S,6R,10S)-4-acetyl-8-[[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is LXXHHFQNJMDPPT-YVLXSGLVSA-N. The full InChI is InChI=1S/C18H21N7O7S/c1-9(26)23-6-10-13-15(23)16(28)25(13)14(17(29)30)11(32-10)8-33-18-19-20-21-24(18)7-12(27)22-2-4-31-5-3-22/h10,13,15H,2-8H2,1H3,(H,29,30)/t10-,13-,15+/m1/s1.
What are the key properties of (3S,6R,10S)-4-acetyl-8-[[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
(3S,6R,10S)-4-acetyl-8-[[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 479.48 g/mol, XLogP of -2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10S)-4-acetyl-8-[[1-(2-morpholin-4-yl-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 67769836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).