(1S,2S,8R)-2,3-dimethyl-5-(4-methylphenyl)-10-phenyl-4,5,6,10-tetrazatricyclo[6.3.0.02,6]undec-3-ene-9,11-dione

C22H22N4O2 — CID 101124759

IUPAC(1S,2S,8R)-2,3-dimethyl-5-(4-methylphenyl)-10-phenyl-4,5,6,10-tetrazatricyclo[6.3.0.02,6]undec-3-ene-9,11-dione
SMILESCC1=NN(c2ccc(C)cc2)N2C[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]12C
InChIInChI=1S/C22H22N4O2/c1-14-9-11-17(12-10-14)26-23-15(2)22(3)19-18(13-24(22)26)20(27)25(21(19)28)16-7-5-4-6-8-16/h4-12,18-19H,13H2,1-3H3/t18-,19+,22+/m0/s1
InChIKeyGVOYVLGERORRLQ-NNMXDRDESA-N
MW374.44 g/mol
LogP2.99
Rot. Bonds2

About (1S,2S,8R)-2,3-dimethyl-5-(4-methylphenyl)-10-phenyl-4,5,6,10-tetrazatricyclo[6.3.0.02,6]undec-3-ene-9,11-dione

(1S,2S,8R)-2,3-dimethyl-5-(4-methylphenyl)-10-phenyl-4,5,6,10-tetrazatricyclo[6.3.0.02,6]undec-3-ene-9,11-dione (PubChem CID 101124759) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (1S,2S,8R)-2,3-dimethyl-5-(4-methylphenyl)-10-phenyl-4,5,6,10-tetrazatricyclo[6.3.0.02,6]undec-3-ene-9,11-dione.

Molecular Properties

Compound Name(1S,2S,8R)-2,3-dimethyl-5-(4-methylphenyl)-10-phenyl-4,5,6,10-tetrazatricyclo[6.3.0.02,6]undec-3-ene-9,11-dione
PubChem CID101124759
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(1S,2S,8R)-2,3-dimethyl-5-(4-methylphenyl)-10-phenyl-4,5,6,10-tetrazatricyclo[6.3.0.02,6]undec-3-ene-9,11-dione
SMILESCC1=NN(c2ccc(C)cc2)N2C[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]12C
InChIInChI=1S/C22H22N4O2/c1-14-9-11-17(12-10-14)26-23-15(2)22(3)19-18(13-24(22)26)20(27)25(21(19)28)16-7-5-4-6-8-16/h4-12,18-19H,13H2,1-3H3/t18-,19+,22+/m0/s1
InChIKeyGVOYVLGERORRLQ-NNMXDRDESA-N
XLogP2.99
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R)-2,3-dimethyl-5-(4-methylphenyl)-10-phenyl-4,5,6,10-tetrazatricyclo[6.3.0.02,6]undec-3-ene-9,11-dione?
The IUPAC name of (1S,2S,8R)-2,3-dimethyl-5-(4-methylphenyl)-10-phenyl-4,5,6,10-tetrazatricyclo[6.3.0.02,6]undec-3-ene-9,11-dione (CID 101124759) is (1S,2S,8R)-2,3-dimethyl-5-(4-methylphenyl)-10-phenyl-4,5,6,10-tetrazatricyclo[6.3.0.02,6]undec-3-ene-9,11-dione.
What is the SMILES notation for (1S,2S,8R)-2,3-dimethyl-5-(4-methylphenyl)-10-phenyl-4,5,6,10-tetrazatricyclo[6.3.0.02,6]undec-3-ene-9,11-dione?
The canonical SMILES for (1S,2S,8R)-2,3-dimethyl-5-(4-methylphenyl)-10-phenyl-4,5,6,10-tetrazatricyclo[6.3.0.02,6]undec-3-ene-9,11-dione is CC1=NN(c2ccc(C)cc2)N2C[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]12C.
What is the InChIKey of (1S,2S,8R)-2,3-dimethyl-5-(4-methylphenyl)-10-phenyl-4,5,6,10-tetrazatricyclo[6.3.0.02,6]undec-3-ene-9,11-dione?
The InChIKey is GVOYVLGERORRLQ-NNMXDRDESA-N. The full InChI is InChI=1S/C22H22N4O2/c1-14-9-11-17(12-10-14)26-23-15(2)22(3)19-18(13-24(22)26)20(27)25(21(19)28)16-7-5-4-6-8-16/h4-12,18-19H,13H2,1-3H3/t18-,19+,22+/m0/s1.
What are the key properties of (1S,2S,8R)-2,3-dimethyl-5-(4-methylphenyl)-10-phenyl-4,5,6,10-tetrazatricyclo[6.3.0.02,6]undec-3-ene-9,11-dione?
(1S,2S,8R)-2,3-dimethyl-5-(4-methylphenyl)-10-phenyl-4,5,6,10-tetrazatricyclo[6.3.0.02,6]undec-3-ene-9,11-dione has a molecular weight of 374.44 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R)-2,3-dimethyl-5-(4-methylphenyl)-10-phenyl-4,5,6,10-tetrazatricyclo[6.3.0.02,6]undec-3-ene-9,11-dione is sourced from PubChem (CID 101124759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).