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

C31H29N3O5 — CID 23731354

IUPAC(1R,2S,6R,7S)-1-benzyl-11-(cyclopropylmethyl)-7-(5-methylfuran-2-yl)-4-phenyl-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(Cc4ccccc4)C(=O)N(CC4CC4)CC(=O)N23)o1
InChIInChI=1S/C31H29N3O5/c1-19-12-15-23(39-19)27-25-26(29(37)33(28(25)36)22-10-6-3-7-11-22)31(16-20-8-4-2-5-9-20)30(38)32(17-21-13-14-21)18-24(35)34(27)31/h2-12,15,21,25-27H,13-14,16-18H2,1H3/t25-,26-,27-,31-/m1/s1
InChIKeyLDZNBZMENBZAEF-ACXCVDCASA-N
MW523.59 g/mol
LogP3.51
Rot. Bonds6

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

(1R,2S,6R,7S)-1-benzyl-11-(cyclopropylmethyl)-7-(5-methylfuran-2-yl)-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (PubChem CID 23731354) has the molecular formula C31H29N3O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is (1R,2S,6R,7S)-1-benzyl-11-(cyclopropylmethyl)-7-(5-methylfuran-2-yl)-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone.

Molecular Properties

Compound Name(1R,2S,6R,7S)-1-benzyl-11-(cyclopropylmethyl)-7-(5-methylfuran-2-yl)-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
PubChem CID23731354
Molecular FormulaC31H29N3O5
Molecular Weight523.59 g/mol
Exact Mass523.21
IUPAC Name(1R,2S,6R,7S)-1-benzyl-11-(cyclopropylmethyl)-7-(5-methylfuran-2-yl)-4-phenyl-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(Cc4ccccc4)C(=O)N(CC4CC4)CC(=O)N23)o1
InChIInChI=1S/C31H29N3O5/c1-19-12-15-23(39-19)27-25-26(29(37)33(28(25)36)22-10-6-3-7-11-22)31(16-20-8-4-2-5-9-20)30(38)32(17-21-13-14-21)18-24(35)34(27)31/h2-12,15,21,25-27H,13-14,16-18H2,1H3/t25-,26-,27-,31-/m1/s1
InChIKeyLDZNBZMENBZAEF-ACXCVDCASA-N
XLogP3.51
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.51
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-benzyl-11-(cyclopropylmethyl)-7-(5-methylfuran-2-yl)-4-phenyl-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-benzyl-11-(cyclopropylmethyl)-7-(5-methylfuran-2-yl)-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The IUPAC name of (1R,2S,6R,7S)-1-benzyl-11-(cyclopropylmethyl)-7-(5-methylfuran-2-yl)-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (CID 23731354) is (1R,2S,6R,7S)-1-benzyl-11-(cyclopropylmethyl)-7-(5-methylfuran-2-yl)-4-phenyl-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-benzyl-11-(cyclopropylmethyl)-7-(5-methylfuran-2-yl)-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The canonical SMILES for (1R,2S,6R,7S)-1-benzyl-11-(cyclopropylmethyl)-7-(5-methylfuran-2-yl)-4-phenyl-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(Cc4ccccc4)C(=O)N(CC4CC4)CC(=O)N23)o1.
What is the InChIKey of (1R,2S,6R,7S)-1-benzyl-11-(cyclopropylmethyl)-7-(5-methylfuran-2-yl)-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
The InChIKey is LDZNBZMENBZAEF-ACXCVDCASA-N. The full InChI is InChI=1S/C31H29N3O5/c1-19-12-15-23(39-19)27-25-26(29(37)33(28(25)36)22-10-6-3-7-11-22)31(16-20-8-4-2-5-9-20)30(38)32(17-21-13-14-21)18-24(35)34(27)31/h2-12,15,21,25-27H,13-14,16-18H2,1H3/t25-,26-,27-,31-/m1/s1.
What are the key properties of (1R,2S,6R,7S)-1-benzyl-11-(cyclopropylmethyl)-7-(5-methylfuran-2-yl)-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone?
(1R,2S,6R,7S)-1-benzyl-11-(cyclopropylmethyl)-7-(5-methylfuran-2-yl)-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone has a molecular weight of 523.59 g/mol, XLogP of 3.51, 6 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-benzyl-11-(cyclopropylmethyl)-7-(5-methylfuran-2-yl)-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone is sourced from PubChem (CID 23731354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).