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

C19H18N4O2 — CID 98641912

IUPAC(2S,6S,7S)-4-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)N1CCCN1[C@@H]2c1ccncc1
InChIInChI=1S/C19H18N4O2/c24-18-15-16(13-7-9-20-10-8-13)21-11-4-12-22(21)17(15)19(25)23(18)14-5-2-1-3-6-14/h1-3,5-10,15-17H,4,11-12H2/t15-,16+,17-/m0/s1
InChIKeyCJRZHKNGVYDTGP-BBWFWOEESA-N
MW334.38 g/mol
LogP1.62
Rot. Bonds2

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

(2S,6S,7S)-4-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 98641912) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (2S,6S,7S)-4-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6S,7S)-4-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID98641912
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name(2S,6S,7S)-4-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)N1CCCN1[C@@H]2c1ccncc1
InChIInChI=1S/C19H18N4O2/c24-18-15-16(13-7-9-20-10-8-13)21-11-4-12-22(21)17(15)19(25)23(18)14-5-2-1-3-6-14/h1-3,5-10,15-17H,4,11-12H2/t15-,16+,17-/m0/s1
InChIKeyCJRZHKNGVYDTGP-BBWFWOEESA-N
XLogP1.62
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7367459
4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3540237
(2S,6S,7S)-4,7-bis(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7321665
(2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 92557139
(2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98347182
(2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7213464
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 11896291
(2S,6R,7R)-4-(3-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7258924
7-phenyl-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 2927992
(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390760
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6576897
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6578519

Frequently Asked Questions

What is the IUPAC name of (2S,6S,7S)-4-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2S,6S,7S)-4-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 98641912) is (2S,6S,7S)-4-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2S,6S,7S)-4-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6S,7S)-4-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)N1CCCN1[C@@H]2c1ccncc1.
What is the InChIKey of (2S,6S,7S)-4-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is CJRZHKNGVYDTGP-BBWFWOEESA-N. The full InChI is InChI=1S/C19H18N4O2/c24-18-15-16(13-7-9-20-10-8-13)21-11-4-12-22(21)17(15)19(25)23(18)14-5-2-1-3-6-14/h1-3,5-10,15-17H,4,11-12H2/t15-,16+,17-/m0/s1.
What are the key properties of (2S,6S,7S)-4-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2S,6S,7S)-4-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 334.38 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,7S)-4-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 98641912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).