(3S,6S,10aS)-6-(4-methoxy-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid

C20H22N2O6 — CID 173186961

IUPAC(3S,6S,10aS)-6-(4-methoxy-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESCOc1ccc(N(C(=O)C=O)[C@H]2CC=CC[C@@H]3CC[C@@H](C(=O)O)N3C2=O)cc1
InChIInChI=1S/C20H22N2O6/c1-28-15-9-6-14(7-10-15)21(18(24)12-23)16-5-3-2-4-13-8-11-17(20(26)27)22(13)19(16)25/h2-3,6-7,9-10,12-13,16-17H,4-5,8,11H2,1H3,(H,26,27)/t13-,16+,17+/m1/s1
InChIKeyRRQXZWNIAINTJV-COXVUDFISA-N
MW386.40 g/mol
LogP1.39
Rot. Bonds5

About (3S,6S,10aS)-6-(4-methoxy-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid

(3S,6S,10aS)-6-(4-methoxy-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (PubChem CID 173186961) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is (3S,6S,10aS)-6-(4-methoxy-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,10aS)-6-(4-methoxy-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
PubChem CID173186961
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name(3S,6S,10aS)-6-(4-methoxy-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESCOc1ccc(N(C(=O)C=O)[C@H]2CC=CC[C@@H]3CC[C@@H](C(=O)O)N3C2=O)cc1
InChIInChI=1S/C20H22N2O6/c1-28-15-9-6-14(7-10-15)21(18(24)12-23)16-5-3-2-4-13-8-11-17(20(26)27)22(13)19(16)25/h2-3,6-7,9-10,12-13,16-17H,4-5,8,11H2,1H3,(H,26,27)/t13-,16+,17+/m1/s1
InChIKeyRRQXZWNIAINTJV-COXVUDFISA-N
XLogP1.39
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-6-(4-methoxy-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The IUPAC name of (3S,6S,10aS)-6-(4-methoxy-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (CID 173186961) is (3S,6S,10aS)-6-(4-methoxy-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid.
What is the SMILES notation for (3S,6S,10aS)-6-(4-methoxy-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The canonical SMILES for (3S,6S,10aS)-6-(4-methoxy-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid is COc1ccc(N(C(=O)C=O)[C@H]2CC=CC[C@@H]3CC[C@@H](C(=O)O)N3C2=O)cc1.
What is the InChIKey of (3S,6S,10aS)-6-(4-methoxy-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The InChIKey is RRQXZWNIAINTJV-COXVUDFISA-N. The full InChI is InChI=1S/C20H22N2O6/c1-28-15-9-6-14(7-10-15)21(18(24)12-23)16-5-3-2-4-13-8-11-17(20(26)27)22(13)19(16)25/h2-3,6-7,9-10,12-13,16-17H,4-5,8,11H2,1H3,(H,26,27)/t13-,16+,17+/m1/s1.
What are the key properties of (3S,6S,10aS)-6-(4-methoxy-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
(3S,6S,10aS)-6-(4-methoxy-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid has a molecular weight of 386.40 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-6-(4-methoxy-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid is sourced from PubChem (CID 173186961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).