(1R,2S,6R,7S)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-11-[(4-phenylphenyl)methyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone

C34H29N3O5 — CID 23731316

IUPAC(1R,2S,6R,7S)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-11-[(4-phenylphenyl)methyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
SMILESCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(Cc4ccc(-c5ccccc5)cc4)CC(=O)N23)o1
InChIInChI=1S/C34H29N3O5/c1-21-13-18-26(42-21)30-28-29(32(40)36(31(28)39)25-11-7-4-8-12-25)34(2)33(41)35(20-27(38)37(30)34)19-22-14-16-24(17-15-22)23-9-5-3-6-10-23/h3-18,28-30H,19-20H2,1-2H3/t28-,29-,30-,34-/m1/s1
InChIKeyHIKIYBQJGFKRHW-XWJIURCXSA-N
MW559.62 g/mol
LogP4.75
Rot. Bonds5

About (1R,2S,6R,7S)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-11-[(4-phenylphenyl)methyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone

(1R,2S,6R,7S)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-11-[(4-phenylphenyl)methyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (PubChem CID 23731316) has the molecular formula C34H29N3O5 and a molecular weight of 559.62 g/mol. Its IUPAC name is (1R,2S,6R,7S)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-11-[(4-phenylphenyl)methyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone.

Molecular Properties

Compound Name(1R,2S,6R,7S)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-11-[(4-phenylphenyl)methyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
PubChem CID23731316
Molecular FormulaC34H29N3O5
Molecular Weight559.62 g/mol
Exact Mass559.21
IUPAC Name(1R,2S,6R,7S)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-11-[(4-phenylphenyl)methyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
SMILESCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(Cc4ccc(-c5ccccc5)cc4)CC(=O)N23)o1
InChIInChI=1S/C34H29N3O5/c1-21-13-18-26(42-21)30-28-29(32(40)36(31(28)39)25-11-7-4-8-12-25)34(2)33(41)35(20-27(38)37(30)34)19-22-14-16-24(17-15-22)23-9-5-3-6-10-23/h3-18,28-30H,19-20H2,1-2H3/t28-,29-,30-,34-/m1/s1
InChIKeyHIKIYBQJGFKRHW-XWJIURCXSA-N
XLogP4.75
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-11-[(4-phenylphenyl)methyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-11-[(4-phenylphenyl)methyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The IUPAC name of (1R,2S,6R,7S)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-11-[(4-phenylphenyl)methyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (CID 23731316) is (1R,2S,6R,7S)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-11-[(4-phenylphenyl)methyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone.
What is the SMILES notation for (1R,2S,6R,7S)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-11-[(4-phenylphenyl)methyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The canonical SMILES for (1R,2S,6R,7S)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-11-[(4-phenylphenyl)methyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone is Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(Cc4ccc(-c5ccccc5)cc4)CC(=O)N23)o1.
What is the InChIKey of (1R,2S,6R,7S)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-11-[(4-phenylphenyl)methyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The InChIKey is HIKIYBQJGFKRHW-XWJIURCXSA-N. The full InChI is InChI=1S/C34H29N3O5/c1-21-13-18-26(42-21)30-28-29(32(40)36(31(28)39)25-11-7-4-8-12-25)34(2)33(41)35(20-27(38)37(30)34)19-22-14-16-24(17-15-22)23-9-5-3-6-10-23/h3-18,28-30H,19-20H2,1-2H3/t28-,29-,30-,34-/m1/s1.
What are the key properties of (1R,2S,6R,7S)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-11-[(4-phenylphenyl)methyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
(1R,2S,6R,7S)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-11-[(4-phenylphenyl)methyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone has a molecular weight of 559.62 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-11-[(4-phenylphenyl)methyl]-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone is sourced from PubChem (CID 23731316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).