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

C23H28N2O4 — CID 124773627

IUPAC(10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCOCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)C(C)(C)C)N1c3ccccc3C(C)=C[C@H]21
InChIInChI=1S/C23H28N2O4/c1-13-12-16-17-18(22(28)24(21(17)27)10-11-29-5)19(20(26)23(2,3)4)25(16)15-9-7-6-8-14(13)15/h6-9,12,16-19H,10-11H2,1-5H3/t16-,17+,18+,19+/m1/s1
InChIKeyKBFDNAPGBWEVPX-XWSJACJDSA-N
MW396.49 g/mol
LogP2.52
Rot. Bonds4

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

(10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 124773627) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name(10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID124773627
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCOCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)C(C)(C)C)N1c3ccccc3C(C)=C[C@H]21
InChIInChI=1S/C23H28N2O4/c1-13-12-16-17-18(22(28)24(21(17)27)10-11-29-5)19(20(26)23(2,3)4)25(16)15-9-7-6-8-14(13)15/h6-9,12,16-19H,10-11H2,1-5H3/t16-,17+,18+,19+/m1/s1
InChIKeyKBFDNAPGBWEVPX-XWSJACJDSA-N
XLogP2.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-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

(10R,11R,15R,16R)-16-(4-chlorobenzoyl)-13-(3-methoxypropyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 27722090
(10R,11R,15R,16R)-13-(3-methoxypropyl)-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 27806709
(10S,11R,15S,16R)-13-(2-methoxyethyl)-5,8-dimethyl-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124771634
(10S,11R,15S,16S)-16-benzoyl-13-butyl-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124837339
methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate
CID 51574601
(10R,11R,15S,16S)-13-butyl-16-(4-chlorobenzoyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124770994
(10S,11R,15S,16S)-16-(4-methoxybenzoyl)-8-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124903783
(10S,11S,15R,16S)-13-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51450179
(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
(10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 40936868
(10S,11R,15S,16S)-16-benzoyl-13-[(2S)-butan-2-yl]-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124870424
(10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124825908

Frequently Asked Questions

What is the IUPAC name of (10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of (10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 124773627) is (10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-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 (10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for (10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)C(C)(C)C)N1c3ccccc3C(C)=C[C@H]21.
What is the InChIKey of (10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is KBFDNAPGBWEVPX-XWSJACJDSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-13-12-16-17-18(22(28)24(21(17)27)10-11-29-5)19(20(26)23(2,3)4)25(16)15-9-7-6-8-14(13)15/h6-9,12,16-19H,10-11H2,1-5H3/t16-,17+,18+,19+/m1/s1.
What are the key properties of (10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 396.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 124773627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).