(2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-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

C26H22ClN3O4 — CID 129138630

IUPAC(2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-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(C#N)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H22ClN3O4/c1-30(2)24(32)20-21(16-6-4-3-5-7-16)26(17-10-8-15(13-28)9-11-17)25(33,23(20)31)22-19(34-26)12-18(27)14-29-22/h3-12,14,20-21,23,31,33H,1-2H3/t20-,21-,23-,25+,26+/m1/s1
InChIKeyKVILVHFOTJNYGB-VRFYTPIESA-N
MW475.93 g/mol
LogP2.94
Rot. Bonds3

About (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-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-cyanophenyl)-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 129138630) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-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-cyanophenyl)-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 CID129138630
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Name(2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-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(C#N)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H22ClN3O4/c1-30(2)24(32)20-21(16-6-4-3-5-7-16)26(17-10-8-15(13-28)9-11-17)25(33,23(20)31)22-19(34-26)12-18(27)14-29-22/h3-12,14,20-21,23,31,33H,1-2H3/t20-,21-,23-,25+,26+/m1/s1
InChIKeyKVILVHFOTJNYGB-VRFYTPIESA-N
XLogP2.94
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-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-cyanophenyl)-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-cyanophenyl)-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 129138630) is (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-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-cyanophenyl)-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-cyanophenyl)-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(C#N)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-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 KVILVHFOTJNYGB-VRFYTPIESA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-30(2)24(32)20-21(16-6-4-3-5-7-16)26(17-10-8-15(13-28)9-11-17)25(33,23(20)31)22-19(34-26)12-18(27)14-29-22/h3-12,14,20-21,23,31,33H,1-2H3/t20-,21-,23-,25+,26+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-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-cyanophenyl)-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 475.93 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-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 129138630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).