(10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C23H28N2O3 — CID 51450155

IUPAC(10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccccc3N1[C@@H]2C(=O)C(C)(C)C
InChIInChI=1S/C23H28N2O3/c1-5-6-13-24-21(27)17-16-12-11-14-9-7-8-10-15(14)25(16)19(18(17)22(24)28)20(26)23(2,3)4/h7-12,16-19H,5-6,13H2,1-4H3/t16-,17-,18+,19-/m0/s1
InChIKeyPRYIKQTYSFHILG-OKYOBFRVSA-N
MW380.49 g/mol
LogP3.29
Rot. Bonds4

About (10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 51450155) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name(10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID51450155
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccccc3N1[C@@H]2C(=O)C(C)(C)C
InChIInChI=1S/C23H28N2O3/c1-5-6-13-24-21(27)17-16-12-11-14-9-7-8-10-15(14)25(16)19(18(17)22(24)28)20(26)23(2,3)4/h7-12,16-19H,5-6,13H2,1-4H3/t16-,17-,18+,19-/m0/s1
InChIKeyPRYIKQTYSFHILG-OKYOBFRVSA-N
XLogP3.29
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione with MolForge

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Related Compounds

(10S,11R,15S,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124823529
(10R,11R,15R,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51461101
16-(2,2-dimethylpropanoyl)-13-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 4890594
(10R,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124812993
16-benzoyl-13-propyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 5220887
16-(2,2-dimethylpropanoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3800679
(10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51461012
(10R,11R,15S,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124790261
(10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98366463
(10R,11R,15S,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98366464
(10S,11R,15R,16S)-16-(4-chlorobenzoyl)-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51461082
(10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98446739

Frequently Asked Questions

What is the IUPAC name of (10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of (10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 51450155) is (10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.
What is the SMILES notation for (10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for (10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccccc3N1[C@@H]2C(=O)C(C)(C)C.
What is the InChIKey of (10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is PRYIKQTYSFHILG-OKYOBFRVSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-5-6-13-24-21(27)17-16-12-11-14-9-7-8-10-15(14)25(16)19(18(17)22(24)28)20(26)23(2,3)4/h7-12,16-19H,5-6,13H2,1-4H3/t16-,17-,18+,19-/m0/s1.
What are the key properties of (10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 380.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 51450155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).