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

C26H25ClN2O4 — CID 129138620

IUPAC(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESCc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C26H25ClN2O4/c1-15-9-11-17(12-10-15)26-21(16-7-5-4-6-8-16)20(24(31)29(2)3)23(30)25(26,32)22-19(33-26)13-18(27)14-28-22/h4-14,20-21,23,30,32H,1-3H3/t20-,21-,23-,25+,26+/m1/s1
InChIKeyNKJNVOMIMJPTCT-VRFYTPIESA-N
MW464.95 g/mol
LogP3.38
Rot. Bonds3

About (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylphenyl)-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-2,3-dihydroxy-N,N-dimethyl-6-(4-methylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (PubChem CID 129138620) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylphenyl)-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-2,3-dihydroxy-N,N-dimethyl-6-(4-methylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
PubChem CID129138620
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Name(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESCc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C26H25ClN2O4/c1-15-9-11-17(12-10-15)26-21(16-7-5-4-6-8-16)20(24(31)29(2)3)23(30)25(26,32)22-19(33-26)13-18(27)14-28-22/h4-14,20-21,23,30,32H,1-3H3/t20-,21-,23-,25+,26+/m1/s1
InChIKeyNKJNVOMIMJPTCT-VRFYTPIESA-N
XLogP3.38
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylphenyl)-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-2,3-dihydroxy-N,N-dimethyl-6-(4-methylphenyl)-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-2,3-dihydroxy-N,N-dimethyl-6-(4-methylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (CID 129138620) is (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylphenyl)-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-2,3-dihydroxy-N,N-dimethyl-6-(4-methylphenyl)-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-2,3-dihydroxy-N,N-dimethyl-6-(4-methylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The InChIKey is NKJNVOMIMJPTCT-VRFYTPIESA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-15-9-11-17(12-10-15)26-21(16-7-5-4-6-8-16)20(24(31)29(2)3)23(30)25(26,32)22-19(33-26)13-18(27)14-28-22/h4-14,20-21,23,30,32H,1-3H3/t20-,21-,23-,25+,26+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylphenyl)-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-2,3-dihydroxy-N,N-dimethyl-6-(4-methylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide has a molecular weight of 464.95 g/mol, XLogP of 3.38, 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-2,3-dihydroxy-N,N-dimethyl-6-(4-methylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is sourced from PubChem (CID 129138620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).