4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile

C23H22N4O3 — CID 7315697

IUPAC4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile
SMILESCCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2CCCN2[C@H]3c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H22N4O3/c1-2-30-18-10-8-17(9-11-18)27-22(28)19-20(16-6-4-15(14-24)5-7-16)25-12-3-13-26(25)21(19)23(27)29/h4-11,19-21H,2-3,12-13H2,1H3/t19-,20-,21+/m0/s1
InChIKeyIKRWXNOKULEUCE-PCCBWWKXSA-N
MW402.45 g/mol
LogP2.49
Rot. Bonds4

About 4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile

4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile (PubChem CID 7315697) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile
PubChem CID7315697
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile
SMILESCCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2CCCN2[C@H]3c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H22N4O3/c1-2-30-18-10-8-17(9-11-18)27-22(28)19-20(16-6-4-15(14-24)5-7-16)25-12-3-13-26(25)21(19)23(27)29/h4-11,19-21H,2-3,12-13H2,1H3/t19-,20-,21+/m0/s1
InChIKeyIKRWXNOKULEUCE-PCCBWWKXSA-N
XLogP2.49
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile with MolForge

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Related Compounds

(2S,6R,7S)-4-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6355445
(2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7313350
(2S,6R,7R)-4-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 11901120
4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3840497
(2S,6S,7S)-7-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7276594
(2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 124775614
(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-(4-chloro-3-fluorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7313449
(2S,6R,7S)-7-(4-methylphenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390602
(1R,2S,6R,7S)-4-(4-ethoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11880247
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6576897
(2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7367459

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile?
The IUPAC name of 4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile (CID 7315697) is 4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile.
What is the SMILES notation for 4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile?
The canonical SMILES for 4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile is CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2CCCN2[C@H]3c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile?
The InChIKey is IKRWXNOKULEUCE-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-2-30-18-10-8-17(9-11-18)27-22(28)19-20(16-6-4-15(14-24)5-7-16)25-12-3-13-26(25)21(19)23(27)29/h4-11,19-21H,2-3,12-13H2,1H3/t19-,20-,21+/m0/s1.
What are the key properties of 4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile?
4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile has a molecular weight of 402.45 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile is sourced from PubChem (CID 7315697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).