(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

C26H26N2O3 — CID 124870424

IUPAC(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
SMILESCC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1ccccc1)N1c3ccccc3C(C)=C[C@@H]21
InChIInChI=1S/C26H26N2O3/c1-4-16(3)27-25(30)21-20-14-15(2)18-12-8-9-13-19(18)28(20)23(22(21)26(27)31)24(29)17-10-6-5-7-11-17/h5-14,16,20-23H,4H2,1-3H3/t16-,20-,21-,22-,23-/m0/s1
InChIKeyOEUDITAJWLGFIL-DEKCZCQOSA-N
MW414.51 g/mol
LogP3.94
Rot. Bonds4

About (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

(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 (PubChem CID 124870424) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124870424
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(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
SMILESCC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1ccccc1)N1c3ccccc3C(C)=C[C@@H]21
InChIInChI=1S/C26H26N2O3/c1-4-16(3)27-25(30)21-20-14-15(2)18-12-8-9-13-19(18)28(20)23(22(21)26(27)31)24(29)17-10-6-5-7-11-17/h5-14,16,20-23H,4H2,1-3H3/t16-,20-,21-,22-,23-/m0/s1
InChIKeyOEUDITAJWLGFIL-DEKCZCQOSA-N
XLogP3.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(10R,11S,15R,16R)-13-[(2S)-butan-2-yl]-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 98446593
(10S,11R,15S,16R)-13-[(2S)-butan-2-yl]-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 124771485
(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,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,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
(10R,11R,15S,16R)-13-tert-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 51457672
(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-tert-butyl-8-methyl-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124771499
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1ccccc1)N1c3ccccc3C(C)=C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is OEUDITAJWLGFIL-DEKCZCQOSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-4-16(3)27-25(30)21-20-14-15(2)18-12-8-9-13-19(18)28(20)23(22(21)26(27)31)24(29)17-10-6-5-7-11-17/h5-14,16,20-23H,4H2,1-3H3/t16-,20-,21-,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.51 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124870424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).