(1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

C26H20N2O3 — CID 163151734

IUPAC(1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCN1C(=O)[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(-c4cccc5ccccc45)cc3)C(=O)[C@H]12
InChIInChI=1S/C26H20N2O3/c1-27-21-14-13-20(24(27)29)22-23(21)26(31)28(25(22)30)17-11-9-16(10-12-17)19-8-4-6-15-5-2-3-7-18(15)19/h2-14,20-23H,1H3/t20-,21-,22-,23+/m0/s1
InChIKeyNPAGQEGSFPHBAI-CWBXHPNXSA-N
MW408.46 g/mol
LogP3.64
Rot. Bonds2

About (1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

(1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (PubChem CID 163151734) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
PubChem CID163151734
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Name(1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCN1C(=O)[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(-c4cccc5ccccc45)cc3)C(=O)[C@H]12
InChIInChI=1S/C26H20N2O3/c1-27-21-14-13-20(24(27)29)22-23(21)26(31)28(25(22)30)17-11-9-16(10-12-17)19-8-4-6-15-5-2-3-7-18(15)19/h2-14,20-23H,1H3/t20-,21-,22-,23+/m0/s1
InChIKeyNPAGQEGSFPHBAI-CWBXHPNXSA-N
XLogP3.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 4598419
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CID 95241490
(1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 162812923
(1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 11895531
2,5-dimethyl-1-naphthalen-1-yl-4-(4-phenylnaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58273470
2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 22648583
1-(4-naphthalen-1-ylphenyl)pyrrolidine
CID 168512103
(1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98216472
(3S,3aS,6aR)-5-(4-methylphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100877828
1-ethylnaphthalene;1-phenylnaphthalene
CID 173023243
9-(4-naphthalen-1-ylphenyl)-10-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]anthracene
CID 59557524
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CID 7238002

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The IUPAC name of (1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (CID 163151734) is (1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.
What is the SMILES notation for (1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The canonical SMILES for (1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is CN1C(=O)[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(-c4cccc5ccccc45)cc3)C(=O)[C@H]12.
What is the InChIKey of (1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The InChIKey is NPAGQEGSFPHBAI-CWBXHPNXSA-N. The full InChI is InChI=1S/C26H20N2O3/c1-27-21-14-13-20(24(27)29)22-23(21)26(31)28(25(22)30)17-11-9-16(10-12-17)19-8-4-6-15-5-2-3-7-18(15)19/h2-14,20-23H,1H3/t20-,21-,22-,23+/m0/s1.
What are the key properties of (1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
(1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione has a molecular weight of 408.46 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is sourced from PubChem (CID 163151734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).