(2S)-10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate

C21H19N3O5 — CID 10668278

IUPAC(2S)-10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate
SMILESCOc1ccc2c(c1)C(=O)N1CCC[C@H]1c1n-2c(=O)c([O-])c2cc(OC)cc[n+]12
InChIInChI=1S/C21H19N3O5/c1-28-12-5-6-15-14(10-12)20(26)23-8-3-4-16(23)19-22-9-7-13(29-2)11-17(22)18(25)21(27)24(15)19/h5-7,9-11,16H,3-4,8H2,1-2H3/t16-/m0/s1
InChIKeyGOJYLVXDLUYFTI-INIZCTEOSA-N
MW393.40 g/mol
LogP0.96
Rot. Bonds2

About (2S)-10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate

(2S)-10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate (PubChem CID 10668278) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is (2S)-10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate.

Molecular Properties

Compound Name(2S)-10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate
PubChem CID10668278
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name(2S)-10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate
SMILESCOc1ccc2c(c1)C(=O)N1CCC[C@H]1c1n-2c(=O)c([O-])c2cc(OC)cc[n+]12
InChIInChI=1S/C21H19N3O5/c1-28-12-5-6-15-14(10-12)20(26)23-8-3-4-16(23)19-22-9-7-13(29-2)11-17(22)18(25)21(27)24(15)19/h5-7,9-11,16H,3-4,8H2,1-2H3/t16-/m0/s1
InChIKeyGOJYLVXDLUYFTI-INIZCTEOSA-N
XLogP0.96
TPSA87.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate with MolForge

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Related Compounds

tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate
CID 160700294
(3aS)-7-methoxy-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 135040177
1,1,1,3,3,3-hexafluoropropan-2-yl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 73425591
10-(hydroxymethyl)-7-methoxy-2,3,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-5-one
CID 14616704
(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16676400
(6aS)-5-(5-methoxy-2-nitrobenzoyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 46189172
1-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-ethylindole-2,3-dione
CID 9285618
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-ylindole-2,3-dione
CID 9285476
5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline
CID 25410129
2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 22210321
1-(cyclobutanecarbonyl)-6-methoxy-2,3-dihydroquinolin-4-one
CID 110635249
2-(2-fluoro-4-methoxyphenyl)-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one
CID 22748339

Frequently Asked Questions

What is the IUPAC name of (2S)-10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate?
The IUPAC name of (2S)-10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate (CID 10668278) is (2S)-10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate.
What is the SMILES notation for (2S)-10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate?
The canonical SMILES for (2S)-10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate is COc1ccc2c(c1)C(=O)N1CCC[C@H]1c1n-2c(=O)c([O-])c2cc(OC)cc[n+]12.
What is the InChIKey of (2S)-10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate?
The InChIKey is GOJYLVXDLUYFTI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-28-12-5-6-15-14(10-12)20(26)23-8-3-4-16(23)19-22-9-7-13(29-2)11-17(22)18(25)21(27)24(15)19/h5-7,9-11,16H,3-4,8H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate?
(2S)-10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate has a molecular weight of 393.40 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate is sourced from PubChem (CID 10668278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).