(2S,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide

C25H22Cl2N2O4 — CID 129138774

IUPAC(2S,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESCN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Cl)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H22Cl2N2O4/c1-29(2)23(31)19-20(14-6-4-3-5-7-14)25(15-8-10-16(26)11-9-15)24(32,22(19)30)21-18(33-25)12-17(27)13-28-21/h3-13,19-20,22,30,32H,1-2H3/t19-,20-,22-,24+,25+/m1/s1
InChIKeyWZKWYJTUICLDSJ-ZACHVALMSA-N
MW485.37 g/mol
LogP3.73
Rot. Bonds3

About (2S,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide

(2S,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (PubChem CID 129138774) has the molecular formula C25H22Cl2N2O4 and a molecular weight of 485.37 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
PubChem CID129138774
Molecular FormulaC25H22Cl2N2O4
Molecular Weight485.37 g/mol
Exact Mass484.10
IUPAC Name(2S,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESCN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Cl)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H22Cl2N2O4/c1-29(2)23(31)19-20(14-6-4-3-5-7-14)25(15-8-10-16(26)11-9-15)24(32,22(19)30)21-18(33-25)12-17(27)13-28-21/h3-13,19-20,22,30,32H,1-2H3/t19-,20-,22-,24+,25+/m1/s1
InChIKeyWZKWYJTUICLDSJ-ZACHVALMSA-N
XLogP3.73
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The IUPAC name of (2S,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (CID 129138774) is (2S,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide.
What is the SMILES notation for (2S,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The canonical SMILES for (2S,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is CN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Cl)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The InChIKey is WZKWYJTUICLDSJ-ZACHVALMSA-N. The full InChI is InChI=1S/C25H22Cl2N2O4/c1-29(2)23(31)19-20(14-6-4-3-5-7-14)25(15-8-10-16(26)11-9-15)24(32,22(19)30)21-18(33-25)12-17(27)13-28-21/h3-13,19-20,22,30,32H,1-2H3/t19-,20-,22-,24+,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
(2S,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide has a molecular weight of 485.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-10-chloro-6-(4-chlorophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is sourced from PubChem (CID 129138774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).