5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide

C23H20N6O2 — CID 155175366

IUPAC5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncc(Cc3ccccc3)[nH]2)[C@H]2C[C@H]2c2cc(C#N)cnc21
InChIInChI=1S/C23H20N6O2/c1-29-21-18(8-14(10-24)11-26-21)16-9-17(16)19(23(29)31)28-22(30)20-25-12-15(27-20)7-13-5-3-2-4-6-13/h2-6,8,11-12,16-17,19H,7,9H2,1H3,(H,25,27)(H,28,30)/t16-,17+,19+/m1/s1
InChIKeyVOEFMPCVNSRFDD-AOIWGVFYSA-N
MW412.45 g/mol
LogP2.15
Rot. Bonds4

About 5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide

5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide (PubChem CID 155175366) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide
PubChem CID155175366
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncc(Cc3ccccc3)[nH]2)[C@H]2C[C@H]2c2cc(C#N)cnc21
InChIInChI=1S/C23H20N6O2/c1-29-21-18(8-14(10-24)11-26-21)16-9-17(16)19(23(29)31)28-22(30)20-25-12-15(27-20)7-13-5-3-2-4-6-13/h2-6,8,11-12,16-17,19H,7,9H2,1H3,(H,25,27)(H,28,30)/t16-,17+,19+/m1/s1
InChIKeyVOEFMPCVNSRFDD-AOIWGVFYSA-N
XLogP2.15
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide (CID 155175366) is 5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncc(Cc3ccccc3)[nH]2)[C@H]2C[C@H]2c2cc(C#N)cnc21.
What is the InChIKey of 5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide?
The InChIKey is VOEFMPCVNSRFDD-AOIWGVFYSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-29-21-18(8-14(10-24)11-26-21)16-9-17(16)19(23(29)31)28-22(30)20-25-12-15(27-20)7-13-5-3-2-4-6-13/h2-6,8,11-12,16-17,19H,7,9H2,1H3,(H,25,27)(H,28,30)/t16-,17+,19+/m1/s1.
What are the key properties of 5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide?
5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 155175366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).