(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

C26H24N2O4 — CID 124903783

IUPAC(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
SMILESC=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1ccc(OC)cc1)N1c3ccccc3C(C)=C[C@@H]21
InChIInChI=1S/C26H24N2O4/c1-4-13-27-25(30)21-20-14-15(2)18-7-5-6-8-19(18)28(20)23(22(21)26(27)31)24(29)16-9-11-17(32-3)12-10-16/h4-12,14,20-23H,1,13H2,2-3H3/t20-,21-,22-,23-/m0/s1
InChIKeyZLOWCUJLNZQMBH-MLCQCVOFSA-N
MW428.49 g/mol
LogP3.34
Rot. Bonds5

About (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

(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 (PubChem CID 124903783) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124903783
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name(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
SMILESC=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1ccc(OC)cc1)N1c3ccccc3C(C)=C[C@@H]21
InChIInChI=1S/C26H24N2O4/c1-4-13-27-25(30)21-20-14-15(2)18-7-5-6-8-19(18)28(20)23(22(21)26(27)31)24(29)16-9-11-17(32-3)12-10-16/h4-12,14,20-23H,1,13H2,2-3H3/t20-,21-,22-,23-/m0/s1
InChIKeyZLOWCUJLNZQMBH-MLCQCVOFSA-N
XLogP3.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
(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,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
(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,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-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,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
(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
16-(4-methoxybenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3272272
(10R,11S,15R,16R)-16-(4-methoxybenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 40902990
(10R,11R,15R,16S)-16-(4-methoxybenzoyl)-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124820725
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1ccc(OC)cc1)N1c3ccccc3C(C)=C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is ZLOWCUJLNZQMBH-MLCQCVOFSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-4-13-27-25(30)21-20-14-15(2)18-7-5-6-8-19(18)28(20)23(22(21)26(27)31)24(29)16-9-11-17(32-3)12-10-16/h4-12,14,20-23H,1,13H2,2-3H3/t20-,21-,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 428.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124903783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).