(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

C25H26N2O3S — CID 98446863

IUPAC(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
SMILESCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1cccs1)N1c3ccc(C)cc3C(C)=C[C@H]21
InChIInChI=1S/C25H26N2O3S/c1-4-5-10-26-24(29)20-18-13-15(3)16-12-14(2)8-9-17(16)27(18)22(21(20)25(26)30)23(28)19-7-6-11-31-19/h6-9,11-13,18,20-22H,4-5,10H2,1-3H3/t18-,20+,21+,22-/m1/s1
InChIKeySZHVEPUVIXHIHU-RYFAJOAYSA-N
MW434.56 g/mol
LogP4.31
Rot. Bonds5

About (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

(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 (PubChem CID 98446863) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98446863
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name(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
SMILESCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1cccs1)N1c3ccc(C)cc3C(C)=C[C@H]21
InChIInChI=1S/C25H26N2O3S/c1-4-5-10-26-24(29)20-18-13-15(3)16-12-14(2)8-9-17(16)27(18)22(21(20)25(26)30)23(28)19-7-6-11-31-19/h6-9,11-13,18,20-22H,4-5,10H2,1-3H3/t18-,20+,21+,22-/m1/s1
InChIKeySZHVEPUVIXHIHU-RYFAJOAYSA-N
XLogP4.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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
(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
(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,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
(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
(1'S,2'R,3R,3'aR)-2'-benzoyl-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98199050
(1'S,2'R,3S,3'aR)-5',7'-dimethyl-2'-(4-methylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98198479

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCN1C(=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 (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?
The InChIKey is SZHVEPUVIXHIHU-RYFAJOAYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-4-5-10-26-24(29)20-18-13-15(3)16-12-14(2)8-9-17(16)27(18)22(21(20)25(26)30)23(28)19-7-6-11-31-19/h6-9,11-13,18,20-22H,4-5,10H2,1-3H3/t18-,20+,21+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.56 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98446863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).