(2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione

C22H21N3O6 — CID 164683105

IUPAC(2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1CC1OC1[C@H]2[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O
InChIInChI=1S/C22H21N3O6/c26-15-12-29-20(13-7-3-1-4-8-13)31-18(15)17-19-16(30-19)11-23-21(27)24(22(28)25(17)23)14-9-5-2-6-10-14/h1-10,15-20,26H,11-12H2/t15-,16?,17-,18-,19?,20-/m1/s1
InChIKeyBNQDIVNXUJVJGW-CHTWOCIJSA-N
MW423.43 g/mol
LogP0.60
Rot. Bonds3

About (2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione

(2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione (PubChem CID 164683105) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is (2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione.

Molecular Properties

Compound Name(2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione
PubChem CID164683105
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name(2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1CC1OC1[C@H]2[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O
InChIInChI=1S/C22H21N3O6/c26-15-12-29-20(13-7-3-1-4-8-13)31-18(15)17-19-16(30-19)11-23-21(27)24(22(28)25(17)23)14-9-5-2-6-10-14/h1-10,15-20,26H,11-12H2/t15-,16?,17-,18-,19?,20-/m1/s1
InChIKeyBNQDIVNXUJVJGW-CHTWOCIJSA-N
XLogP0.60
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione with MolForge

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

Launch Full Analysis

Related Compounds

(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 164683109
ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate
CID 56925303
(2S,4aR,7R,7aR)-7-hydroxy-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 11207085
(2R,4aS,7R,7aS)-7-hydroxy-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 24858466
(8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 45050715
(2S,4aR,7S,8R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 97267898
(2S,4S)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 58060694
(1R,2R,4R,7S,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 126969884

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione?
The IUPAC name of (2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione (CID 164683105) is (2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione.
What is the SMILES notation for (2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione?
The canonical SMILES for (2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione is O=c1n(-c2ccccc2)c(=O)n2n1CC1OC1[C@H]2[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O.
What is the InChIKey of (2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione?
The InChIKey is BNQDIVNXUJVJGW-CHTWOCIJSA-N. The full InChI is InChI=1S/C22H21N3O6/c26-15-12-29-20(13-7-3-1-4-8-13)31-18(15)17-19-16(30-19)11-23-21(27)24(22(28)25(17)23)14-9-5-2-6-10-14/h1-10,15-20,26H,11-12H2/t15-,16?,17-,18-,19?,20-/m1/s1.
What are the key properties of (2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione?
(2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione has a molecular weight of 423.43 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione is sourced from PubChem (CID 164683105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).