(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

C22H18N3O3+ — CID 2027112

IUPAC(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
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C#N)[NH+]2C=Cc4ccccc4[C@@H]32)cc1
InChIInChI=1S/C22H17N3O3/c1-28-15-8-6-14(7-9-15)25-21(26)18-17(12-23)24-11-10-13-4-2-3-5-16(13)20(24)19(18)22(25)27/h2-11,17-20H,1H3/p+1/t17-,18+,19+,20-/m0/s1
InChIKeyRKIJASNCZKCRBN-NMLBUPMWSA-O
MW372.40 g/mol
LogP1.32
Rot. Bonds2

About (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

(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 (PubChem CID 2027112) has the molecular formula C22H18N3O3+ and a molecular weight of 372.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2027112
Molecular FormulaC22H18N3O3+
Molecular Weight372.40 g/mol
Exact Mass372.13
IUPAC Name(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
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C#N)[NH+]2C=Cc4ccccc4[C@@H]32)cc1
InChIInChI=1S/C22H17N3O3/c1-28-15-8-6-14(7-9-15)25-21(26)18-17(12-23)24-11-10-13-4-2-3-5-16(13)20(24)19(18)22(25)27/h2-11,17-20H,1H3/p+1/t17-,18+,19+,20-/m0/s1
InChIKeyRKIJASNCZKCRBN-NMLBUPMWSA-O
XLogP1.32
TPSA74.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile
CID 2005083
17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3097565
(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-(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
(15S,19R)-17-[4-(4-methoxyphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1218205
(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
(1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6356275
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100
7,14-bis(2-methoxyphenyl)-4,11-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 3897677
17-(4-methoxyphenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675518
[4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate
CID 41020490
(1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 98244848

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C#N)[NH+]2C=Cc4ccccc4[C@@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is RKIJASNCZKCRBN-NMLBUPMWSA-O. The full InChI is InChI=1S/C22H17N3O3/c1-28-15-8-6-14(7-9-15)25-21(26)18-17(12-23)24-11-10-13-4-2-3-5-16(13)20(24)19(18)22(25)27/h2-11,17-20H,1H3/p+1/t17-,18+,19+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 372.40 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2027112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).