(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

C28H33N5O3 — CID 46210583

IUPAC(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
SMILESC=CC(C)(C)[C@@]12C[C@H]3C(=O)N/C(=C/c4cn(C(C)(C)CC(C)=O)cn4)C(=O)N3[C@@H]1Nc1ccccc12
InChIInChI=1S/C28H33N5O3/c1-7-26(3,4)28-14-22-23(35)30-21(12-18-15-32(16-29-18)27(5,6)13-17(2)34)24(36)33(22)25(28)31-20-11-9-8-10-19(20)28/h7-12,15-16,22,25,31H,1,13-14H2,2-6H3,(H,30,35)/b21-12+/t22-,25-,28+/m0/s1
InChIKeyIOMOQUZQAXSJJI-XJCFIEEGSA-N
MW487.60 g/mol
LogP3.57
Rot. Bonds6

About (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

(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 (PubChem CID 46210583) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46210583
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name(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
SMILESC=CC(C)(C)[C@@]12C[C@H]3C(=O)N/C(=C/c4cn(C(C)(C)CC(C)=O)cn4)C(=O)N3[C@@H]1Nc1ccccc12
InChIInChI=1S/C28H33N5O3/c1-7-26(3,4)28-14-22-23(35)30-21(12-18-15-32(16-29-18)27(5,6)13-17(2)34)24(36)33(22)25(28)31-20-11-9-8-10-19(20)28/h7-12,15-16,22,25,31H,1,13-14H2,2-6H3,(H,30,35)/b21-12+/t22-,25-,28+/m0/s1
InChIKeyIOMOQUZQAXSJJI-XJCFIEEGSA-N
XLogP3.57
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(C)(C)[C@@]12C[C@H]3C(=O)N/C(=C/c4cn(C(C)(C)CC(C)=O)cn4)C(=O)N3[C@@H]1Nc1ccccc12.
What is the InChIKey of (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?
The InChIKey is IOMOQUZQAXSJJI-XJCFIEEGSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-7-26(3,4)28-14-22-23(35)30-21(12-18-15-32(16-29-18)27(5,6)13-17(2)34)24(36)33(22)25(28)31-20-11-9-8-10-19(20)28/h7-12,15-16,22,25,31H,1,13-14H2,2-6H3,(H,30,35)/b21-12+/t22-,25-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.60 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46210583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).