(3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione

C26H29N3O3 — CID 51461096

IUPAC(3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione
SMILESCC[C@@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccc4cccnc4c3N1[C@@H]2C(=O)C(C)(C)C
InChIInChI=1S/C26H29N3O3/c1-6-14(2)28-24(31)18-17-12-11-16-10-9-15-8-7-13-27-20(15)21(16)29(17)22(19(18)25(28)32)23(30)26(3,4)5/h7-14,17-19,22H,6H2,1-5H3/t14-,17+,18+,19-,22+/m1/s1
InChIKeyAFBKHIUFLLKDFT-HVXPQADMSA-N
MW431.54 g/mol
LogP3.83
Rot. Bonds3

About (3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione

(3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione (PubChem CID 51461096) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione.

Molecular Properties

Compound Name(3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione
PubChem CID51461096
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name(3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione
SMILESCC[C@@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccc4cccnc4c3N1[C@@H]2C(=O)C(C)(C)C
InChIInChI=1S/C26H29N3O3/c1-6-14(2)28-24(31)18-17-12-11-16-10-9-15-8-7-13-27-20(15)21(16)29(17)22(19(18)25(28)32)23(30)26(3,4)5/h7-14,17-19,22H,6H2,1-5H3/t14-,17+,18+,19-,22+/m1/s1
InChIKeyAFBKHIUFLLKDFT-HVXPQADMSA-N
XLogP3.83
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione with MolForge

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Related Compounds

(3S,4S,8R,9R)-6-[(2S)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione
CID 124770912
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CID 98165189
(8aS,10R,11R)-11-benzoyl-10-(2,5-dimethoxyphenyl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione
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CID 15023104
1-(1,10-phenanthrolin-2-yl)propan-1-one
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quinolin-8-yl (2R)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
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Frequently Asked Questions

What is the IUPAC name of (3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione?
The IUPAC name of (3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione (CID 51461096) is (3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione.
What is the SMILES notation for (3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione?
The canonical SMILES for (3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione is CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccc4cccnc4c3N1[C@@H]2C(=O)C(C)(C)C.
What is the InChIKey of (3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione?
The InChIKey is AFBKHIUFLLKDFT-HVXPQADMSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-6-14(2)28-24(31)18-17-12-11-16-10-9-15-8-7-13-27-20(15)21(16)29(17)22(19(18)25(28)32)23(30)26(3,4)5/h7-14,17-19,22H,6H2,1-5H3/t14-,17+,18+,19-,22+/m1/s1.
What are the key properties of (3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione?
(3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione has a molecular weight of 431.54 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione is sourced from PubChem (CID 51461096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).