(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

C24H24N2O4S — CID 124771634

IUPAC(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
SMILESCOCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1cccs1)N1c3ccc(C)cc3C(C)=C[C@@H]21
InChIInChI=1S/C24H24N2O4S/c1-13-6-7-16-15(11-13)14(2)12-17-19-20(24(29)25(23(19)28)8-9-30-3)21(26(16)17)22(27)18-5-4-10-31-18/h4-7,10-12,17,19-21H,8-9H2,1-3H3/t17-,19-,20-,21+/m0/s1
InChIKeyVKWBXJLBXLQMHT-ZIBCJSCZSA-N
MW436.53 g/mol
LogP3.16
Rot. Bonds5

About (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

(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 (PubChem CID 124771634) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124771634
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name(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
SMILESCOCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1cccs1)N1c3ccc(C)cc3C(C)=C[C@@H]21
InChIInChI=1S/C24H24N2O4S/c1-13-6-7-16-15(11-13)14(2)12-17-19-20(24(29)25(23(19)28)8-9-30-3)21(26(16)17)22(27)18-5-4-10-31-18/h4-7,10-12,17,19-21H,8-9H2,1-3H3/t17-,19-,20-,21+/m0/s1
InChIKeyVKWBXJLBXLQMHT-ZIBCJSCZSA-N
XLogP3.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(10R,11R,15S,16R)-13-butyl-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 98446863
(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
(10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124789272
(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-(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
(10R,11R,15S,16R)-8-methyl-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51450108
(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,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124823555
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1cccs1)N1c3ccc(C)cc3C(C)=C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is VKWBXJLBXLQMHT-ZIBCJSCZSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-13-6-7-16-15(11-13)14(2)12-17-19-20(24(29)25(23(19)28)8-9-30-3)21(26(16)17)22(27)18-5-4-10-31-18/h4-7,10-12,17,19-21H,8-9H2,1-3H3/t17-,19-,20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.53 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124771634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).