(1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide

C17H16N4O5 — CID 56649743

IUPAC(1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide
SMILESCON1C(=O)[C@@]2(C[C@H](C(=O)N=[N+]=[N-])[C@H]3CO[C@@H]2C(=O)C3)c2ccccc21
InChIInChI=1S/C17H16N4O5/c1-25-21-12-5-3-2-4-11(12)17(16(21)24)7-10(15(23)19-20-18)9-6-13(22)14(17)26-8-9/h2-5,9-10,14H,6-8H2,1H3/t9-,10+,14-,17+/m1/s1
InChIKeyYKIOIVRWIJECFV-WYOIRBSXSA-N
MW356.34 g/mol
LogP1.66
Rot. Bonds2

About (1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide

(1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide (PubChem CID 56649743) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is (1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide.

Molecular Properties

Compound Name(1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide
PubChem CID56649743
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Name(1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide
SMILESCON1C(=O)[C@@]2(C[C@H](C(=O)N=[N+]=[N-])[C@H]3CO[C@@H]2C(=O)C3)c2ccccc21
InChIInChI=1S/C17H16N4O5/c1-25-21-12-5-3-2-4-11(12)17(16(21)24)7-10(15(23)19-20-18)9-6-13(22)14(17)26-8-9/h2-5,9-10,14H,6-8H2,1H3/t9-,10+,14-,17+/m1/s1
InChIKeyYKIOIVRWIJECFV-WYOIRBSXSA-N
XLogP1.66
TPSA121.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid
CID 134945197
(1S,2S,4S,6R,7R,8S,11S)-6-ethyl-11-hydroxy-6-(hydroxymethyl)-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
CID 162972463
(1R,2S,4S,6R,7R,8R)-6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
CID 132522400
[6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate
CID 72983822
6-[1-(furan-2-yl)prop-1-en-2-yl]-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
CID 162929346
benzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate
CID 132522399
1-methoxy-3,3-diphenylindol-2-one
CID 156782915
methyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate
CID 175033611
1'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride
CID 141172318
1'-methoxy-2-methylsulfanylspiro[4H-1,3-thiazole-5,3'-indole]-2'-one
CID 11425998
(1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
CID 162906885
(1S,2R,5R,6R,7R,8S,11R)-2-ethenyl-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one
CID 162941590

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide?
The IUPAC name of (1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide (CID 56649743) is (1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide.
What is the SMILES notation for (1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide?
The canonical SMILES for (1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide is CON1C(=O)[C@@]2(C[C@H](C(=O)N=[N+]=[N-])[C@H]3CO[C@@H]2C(=O)C3)c2ccccc21.
What is the InChIKey of (1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide?
The InChIKey is YKIOIVRWIJECFV-WYOIRBSXSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-25-21-12-5-3-2-4-11(12)17(16(21)24)7-10(15(23)19-20-18)9-6-13(22)14(17)26-8-9/h2-5,9-10,14H,6-8H2,1H3/t9-,10+,14-,17+/m1/s1.
What are the key properties of (1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide?
(1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide has a molecular weight of 356.34 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide is sourced from PubChem (CID 56649743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).