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

C25H25N3O5 — CID 23731311

IUPAC(1R,2S,6R,7S)-11-(cyclopropylmethyl)-1-methyl-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(C)C(=O)N(CC4CC4)CC(=O)N23)o1
InChIInChI=1S/C25H25N3O5/c1-14-8-11-17(33-14)21-19-20(23(31)27(22(19)30)16-6-4-3-5-7-16)25(2)24(32)26(12-15-9-10-15)13-18(29)28(21)25/h3-8,11,15,19-21H,9-10,12-13H2,1-2H3/t19-,20-,21-,25-/m1/s1
InChIKeyXLAYURVLMUAVEC-QTDDQOEGSA-N
MW447.49 g/mol
LogP2.29
Rot. Bonds4

About (1R,2S,6R,7S)-11-(cyclopropylmethyl)-1-methyl-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)-11-(cyclopropylmethyl)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (PubChem CID 23731311) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is (1R,2S,6R,7S)-11-(cyclopropylmethyl)-1-methyl-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)-11-(cyclopropylmethyl)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
PubChem CID23731311
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name(1R,2S,6R,7S)-11-(cyclopropylmethyl)-1-methyl-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(C)C(=O)N(CC4CC4)CC(=O)N23)o1
InChIInChI=1S/C25H25N3O5/c1-14-8-11-17(33-14)21-19-20(23(31)27(22(19)30)16-6-4-3-5-7-16)25(2)24(32)26(12-15-9-10-15)13-18(29)28(21)25/h3-8,11,15,19-21H,9-10,12-13H2,1-2H3/t19-,20-,21-,25-/m1/s1
InChIKeyXLAYURVLMUAVEC-QTDDQOEGSA-N
XLogP2.29
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S)-11-(cyclopropylmethyl)-1-methyl-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)-11-(cyclopropylmethyl)-1-methyl-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)-11-(cyclopropylmethyl)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone (CID 23731311) is (1R,2S,6R,7S)-11-(cyclopropylmethyl)-1-methyl-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)-11-(cyclopropylmethyl)-1-methyl-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)-11-(cyclopropylmethyl)-1-methyl-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(C)C(=O)N(CC4CC4)CC(=O)N23)o1.
What is the InChIKey of (1R,2S,6R,7S)-11-(cyclopropylmethyl)-1-methyl-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 XLAYURVLMUAVEC-QTDDQOEGSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-14-8-11-17(33-14)21-19-20(23(31)27(22(19)30)16-6-4-3-5-7-16)25(2)24(32)26(12-15-9-10-15)13-18(29)28(21)25/h3-8,11,15,19-21H,9-10,12-13H2,1-2H3/t19-,20-,21-,25-/m1/s1.
What are the key properties of (1R,2S,6R,7S)-11-(cyclopropylmethyl)-1-methyl-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)-11-(cyclopropylmethyl)-1-methyl-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 447.49 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-11-(cyclopropylmethyl)-1-methyl-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 23731311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).