(1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C28H33N5O3 — CID 163108869

IUPAC(1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESC=CC(C)(C)[C@@]12C[C@H]3C(=O)N/C(=C/c4cn(C(C)(C)C(C)=O)cn4)C(=O)N3[C@]1(C)Nc1ccccc12
InChIInChI=1S/C28H33N5O3/c1-8-25(3,4)28-14-22-23(35)30-21(13-18-15-32(16-29-18)26(5,6)17(2)34)24(36)33(22)27(28,7)31-20-12-10-9-11-19(20)28/h8-13,15-16,22,31H,1,14H2,2-7H3,(H,30,35)/b21-13+/t22-,27-,28-/m0/s1
InChIKeyGCCQAPNDZGTQSV-NXXMAXMRSA-N
MW487.60 g/mol
LogP3.57
Rot. Bonds5

About (1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 163108869) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID163108869
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name(1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESC=CC(C)(C)[C@@]12C[C@H]3C(=O)N/C(=C/c4cn(C(C)(C)C(C)=O)cn4)C(=O)N3[C@]1(C)Nc1ccccc12
InChIInChI=1S/C28H33N5O3/c1-8-25(3,4)28-14-22-23(35)30-21(13-18-15-32(16-29-18)26(5,6)17(2)34)24(36)33(22)27(28,7)31-20-12-10-9-11-19(20)28/h8-13,15-16,22,31H,1,14H2,2-7H3,(H,30,35)/b21-13+/t22-,27-,28-/m0/s1
InChIKeyGCCQAPNDZGTQSV-NXXMAXMRSA-N
XLogP3.57
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione with MolForge

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Related Compounds

(1S,4E,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-4-oxopentan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 46210583
(1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
CID 11813534
(2R,10R,12S)-3-acetyl-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-13,21-dione
CID 44575660
(1S,9R,14E)-14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
CID 46210581
(1R,4S,12S,14S,25R)-12,25-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
CID 162848838
(1S,4R,12S,14S,17R,25S)-12,25-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
CID 45258468
2-[(3R,4aR,9aS)-3-hydroxy-4a-(2-methylbut-3-en-2-yl)-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]acetamide
CID 11472952
9-(2-methylbut-3-en-2-yl)-16-propanoyl-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 74950461
(1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione
CID 6612811
8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 57108938
(1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 170988878
8b-(2-methylbut-3-en-2-yl)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indole
CID 72800916

Frequently Asked Questions

What is the IUPAC name of (1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 163108869) is (1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is C=CC(C)(C)[C@@]12C[C@H]3C(=O)N/C(=C/c4cn(C(C)(C)C(C)=O)cn4)C(=O)N3[C@]1(C)Nc1ccccc12.
What is the InChIKey of (1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is GCCQAPNDZGTQSV-NXXMAXMRSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-8-25(3,4)28-14-22-23(35)30-21(13-18-15-32(16-29-18)26(5,6)17(2)34)24(36)33(22)27(28,7)31-20-12-10-9-11-19(20)28/h8-13,15-16,22,31H,1,14H2,2-7H3,(H,30,35)/b21-13+/t22-,27-,28-/m0/s1.
What are the key properties of (1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 487.60 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,7S,9R)-1-methyl-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-3-oxobutan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 163108869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).