(2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

C25H23N3O2 — CID 1092127

IUPAC(2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3N3CCCN23)cc1
InChIInChI=1S/C25H23N3O2/c1-16-10-12-18(13-11-16)22-21-23(27-15-5-14-26(22)27)25(30)28(24(21)29)20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-13,21-23H,5,14-15H2,1H3/t21-,22-,23+/m1/s1
InChIKeyYBTVMJIMSMRMBB-ZLNRFVROSA-N
MW397.48 g/mol
LogP3.68
Rot. Bonds2

About (2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

(2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 1092127) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID1092127
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name(2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3N3CCCN23)cc1
InChIInChI=1S/C25H23N3O2/c1-16-10-12-18(13-11-16)22-21-23(27-15-5-14-26(22)27)25(30)28(24(21)29)20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-13,21-23H,5,14-15H2,1H3/t21-,22-,23+/m1/s1
InChIKeyYBTVMJIMSMRMBB-ZLNRFVROSA-N
XLogP3.68
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 1092127) is (2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3N3CCCN23)cc1.
What is the InChIKey of (2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is YBTVMJIMSMRMBB-ZLNRFVROSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-16-10-12-18(13-11-16)22-21-23(27-15-5-14-26(22)27)25(30)28(24(21)29)20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-13,21-23H,5,14-15H2,1H3/t21-,22-,23+/m1/s1.
What are the key properties of (2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 397.48 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 1092127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).