(1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C23H21N2O4+ — CID 7079377

IUPAC(1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[NH+]1[C@H]2C(C)=O
InChIInChI=1S/C23H20N2O4/c1-13(26)20-18-19(21-15-8-4-3-7-14(15)11-12-24(20)21)23(28)25(22(18)27)16-9-5-6-10-17(16)29-2/h3-12,18-21H,1-2H3/p+1/t18-,19+,20+,21-/m1/s1
InChIKeyILKCNAXVAYUBDB-IVAOSVALSA-O
MW389.43 g/mol
LogP1.38
Rot. Bonds3

About (1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 7079377) has the molecular formula C23H21N2O4+ and a molecular weight of 389.43 g/mol. Its IUPAC name is (1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID7079377
Molecular FormulaC23H21N2O4+
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC Name(1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[NH+]1[C@H]2C(C)=O
InChIInChI=1S/C23H20N2O4/c1-13(26)20-18-19(21-15-8-4-3-7-14(15)11-12-24(20)21)23(28)25(22(18)27)16-9-5-6-10-17(16)29-2/h3-12,18-21H,1-2H3/p+1/t18-,19+,20+,21-/m1/s1
InChIKeyILKCNAXVAYUBDB-IVAOSVALSA-O
XLogP1.38
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione with MolForge

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Related Compounds

(1R,11S,12R,16S)-11-acetyl-14-(2,5-dimethoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7086905
(1S,11S,12R,16S)-11-acetyl-14-(4-chlorophenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7588406
(1R,11S,12R,16S)-11-acetyl-14-cyclohexyl-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7560230
(1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 2014480
(1S,11S,12R,16S)-11-(2,5-dimethoxybenzoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7086484
(1R,11R,12S,16R)-14-(4-methoxyphenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile
CID 2027112
(1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 7008385
(1S,11S,12R,16S)-14-cyclohexyl-11-(2,2-dimethylpropanoyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7472343
(15S,19R)-1-(hydroxymethyl)-17-(2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7375174
(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98198039
(1S,2R,3S,7S,8S,9R,10S,14R)-5,12-bis(2-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124722645
(1S,11S,12S,16S)-11-acetyl-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41021696

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 7079377) is (1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.
What is the SMILES notation for (1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[NH+]1[C@H]2C(C)=O.
What is the InChIKey of (1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is ILKCNAXVAYUBDB-IVAOSVALSA-O. The full InChI is InChI=1S/C23H20N2O4/c1-13(26)20-18-19(21-15-8-4-3-7-14(15)11-12-24(20)21)23(28)25(22(18)27)16-9-5-6-10-17(16)29-2/h3-12,18-21H,1-2H3/p+1/t18-,19+,20+,21-/m1/s1.
What are the key properties of (1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 389.43 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 7079377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).