(3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile

C22H26N4O5S — CID 142483224

IUPAC(3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESC[C@H]1C(=O)N2[C@@H](c3ccc4c(c3)OCO4)[C@](C#N)(CN3CCOCC3)C[C@]2(S)C(=O)N1C
InChIInChI=1S/C22H26N4O5S/c1-14-19(27)26-18(15-3-4-16-17(9-15)31-13-30-16)21(11-23,12-25-5-7-29-8-6-25)10-22(26,32)20(28)24(14)2/h3-4,9,14,18,32H,5-8,10,12-13H2,1-2H3/t14-,18-,21+,22-/m0/s1
InChIKeyPIVSJXSTFBUCHU-DNEUNLEDSA-N
MW458.54 g/mol
LogP1.02
Rot. Bonds3

About (3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile

(3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile (PubChem CID 142483224) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is (3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile.

Molecular Properties

Compound Name(3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
PubChem CID142483224
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name(3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESC[C@H]1C(=O)N2[C@@H](c3ccc4c(c3)OCO4)[C@](C#N)(CN3CCOCC3)C[C@]2(S)C(=O)N1C
InChIInChI=1S/C22H26N4O5S/c1-14-19(27)26-18(15-3-4-16-17(9-15)31-13-30-16)21(11-23,12-25-5-7-29-8-6-25)10-22(26,32)20(28)24(14)2/h3-4,9,14,18,32H,5-8,10,12-13H2,1-2H3/t14-,18-,21+,22-/m0/s1
InChIKeyPIVSJXSTFBUCHU-DNEUNLEDSA-N
XLogP1.02
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile?
The IUPAC name of (3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile (CID 142483224) is (3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile.
What is the SMILES notation for (3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile?
The canonical SMILES for (3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile is C[C@H]1C(=O)N2[C@@H](c3ccc4c(c3)OCO4)[C@](C#N)(CN3CCOCC3)C[C@]2(S)C(=O)N1C.
What is the InChIKey of (3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile?
The InChIKey is PIVSJXSTFBUCHU-DNEUNLEDSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-14-19(27)26-18(15-3-4-16-17(9-15)31-13-30-16)21(11-23,12-25-5-7-29-8-6-25)10-22(26,32)20(28)24(14)2/h3-4,9,14,18,32H,5-8,10,12-13H2,1-2H3/t14-,18-,21+,22-/m0/s1.
What are the key properties of (3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile?
(3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile has a molecular weight of 458.54 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,8aS)-6-(1,3-benzodioxol-5-yl)-2,3-dimethyl-7-(morpholin-4-ylmethyl)-1,4-dioxo-8a-sulfanyl-6,8-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile is sourced from PubChem (CID 142483224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).