(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

C22H25N2O3+ — CID 7560230

IUPAC(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
SMILESCC(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[NH+]12
InChIInChI=1S/C22H24N2O3/c1-13(25)19-17-18(20-16-10-6-5-7-14(16)11-12-23(19)20)22(27)24(21(17)26)15-8-3-2-4-9-15/h5-7,10-12,15,17-20H,2-4,8-9H2,1H3/p+1/t17-,18+,19-,20+/m1/s1
InChIKeyHNXVNLIYTRBZOT-WCIQWLHISA-O
MW365.45 g/mol
LogP1.50
Rot. Bonds2

About (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

(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 (PubChem CID 7560230) has the molecular formula C22H25N2O3+ and a molecular weight of 365.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7560230
Molecular FormulaC22H25N2O3+
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name(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
SMILESCC(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[NH+]12
InChIInChI=1S/C22H24N2O3/c1-13(25)19-17-18(20-16-10-6-5-7-14(16)11-12-23(19)20)22(27)24(21(17)26)15-8-3-2-4-9-15/h5-7,10-12,15,17-20H,2-4,8-9H2,1H3/p+1/t17-,18+,19-,20+/m1/s1
InChIKeyHNXVNLIYTRBZOT-WCIQWLHISA-O
XLogP1.50
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1S,11S,12R,16S)-14-cyclohexyl-11-(furan-2-carbonyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7011513
(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
(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
(1R,2R,3R,13S,14R,16R)-3-acetyl-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 50903805
(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
(1R,2R,3R,13R,14R,16R)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azoniapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 50903784
(1R,11S,12R,16R)-14-cyclohexyl-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124768467
3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115003919
N-(2-chloro-5-nitrophenyl)-14-cyclohexyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3542941
(3aS,4S,7S,7aR)-2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6593595
(1R,11S,12R,16R)-11-(1,3-benzodioxole-5-carbonyl)-14-cyclohexyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124768581

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[NH+]12.
What is the InChIKey of (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?
The InChIKey is HNXVNLIYTRBZOT-WCIQWLHISA-O. The full InChI is InChI=1S/C22H24N2O3/c1-13(25)19-17-18(20-16-10-6-5-7-14(16)11-12-23(19)20)22(27)24(21(17)26)15-8-3-2-4-9-15/h5-7,10-12,15,17-20H,2-4,8-9H2,1H3/p+1/t17-,18+,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 365.45 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7560230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).