(1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione

C22H21N3O3 — CID 11090110

IUPAC(1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione
SMILESC=CC[C@@H]1CC(=O)[C@]2(C)[C@H]3[C@H]4C=C[C@H](n5c(=O)n(-c6ccccc6)c(=O)n54)[C@]132
InChIInChI=1S/C22H21N3O3/c1-3-7-13-12-17(26)21(2)18-15-10-11-16(22(13,18)21)25-20(28)23(19(27)24(15)25)14-8-5-4-6-9-14/h3-6,8-11,13,15-16,18H,1,7,12H2,2H3/t13-,15-,16+,18-,21-,22-/m1/s1
InChIKeyVQXOTVKRPMEFBR-VTXYWVLESA-N
MW375.43 g/mol
LogP2.25
Rot. Bonds3

About (1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione

(1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione (PubChem CID 11090110) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione.

Molecular Properties

Compound Name(1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione
PubChem CID11090110
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione
SMILESC=CC[C@@H]1CC(=O)[C@]2(C)[C@H]3[C@H]4C=C[C@H](n5c(=O)n(-c6ccccc6)c(=O)n54)[C@]132
InChIInChI=1S/C22H21N3O3/c1-3-7-13-12-17(26)21(2)18-15-10-11-16(22(13,18)21)25-20(28)23(19(27)24(15)25)14-8-5-4-6-9-14/h3-6,8-11,13,15-16,18H,1,7,12H2,2H3/t13-,15-,16+,18-,21-,22-/m1/s1
InChIKeyVQXOTVKRPMEFBR-VTXYWVLESA-N
XLogP2.25
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione?
The IUPAC name of (1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione (CID 11090110) is (1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione.
What is the SMILES notation for (1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione?
The canonical SMILES for (1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione is C=CC[C@@H]1CC(=O)[C@]2(C)[C@H]3[C@H]4C=C[C@H](n5c(=O)n(-c6ccccc6)c(=O)n54)[C@]132.
What is the InChIKey of (1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione?
The InChIKey is VQXOTVKRPMEFBR-VTXYWVLESA-N. The full InChI is InChI=1S/C22H21N3O3/c1-3-7-13-12-17(26)21(2)18-15-10-11-16(22(13,18)21)25-20(28)23(19(27)24(15)25)14-8-5-4-6-9-14/h3-6,8-11,13,15-16,18H,1,7,12H2,2H3/t13-,15-,16+,18-,21-,22-/m1/s1.
What are the key properties of (1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione?
(1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione has a molecular weight of 375.43 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione is sourced from PubChem (CID 11090110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).