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

C26H25ClN2O5 — CID 129138661

IUPAC(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESCOc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C26H25ClN2O5/c1-29(2)24(31)20-21(15-7-5-4-6-8-15)26(16-9-11-18(33-3)12-10-16)25(32,23(20)30)22-19(34-26)13-17(27)14-28-22/h4-14,20-21,23,30,32H,1-3H3/t20-,21-,23-,25+,26+/m1/s1
InChIKeyNWUFKLOUKLIARG-VRFYTPIESA-N
MW480.95 g/mol
LogP3.08
Rot. Bonds4

About (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methoxyphenyl)-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-2,3-dihydroxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (PubChem CID 129138661) has the molecular formula C26H25ClN2O5 and a molecular weight of 480.95 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methoxyphenyl)-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-2,3-dihydroxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
PubChem CID129138661
Molecular FormulaC26H25ClN2O5
Molecular Weight480.95 g/mol
Exact Mass480.15
IUPAC Name(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESCOc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C26H25ClN2O5/c1-29(2)24(31)20-21(15-7-5-4-6-8-15)26(16-9-11-18(33-3)12-10-16)25(32,23(20)30)22-19(34-26)13-17(27)14-28-22/h4-14,20-21,23,30,32H,1-3H3/t20-,21-,23-,25+,26+/m1/s1
InChIKeyNWUFKLOUKLIARG-VRFYTPIESA-N
XLogP3.08
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methoxyphenyl)-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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Related Compounds

(2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
CID 129138414
(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-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 129138416
(2S,3R,4R,5S,6R)-10-cyano-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 129138428
4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
CID 129138461
(2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
CID 129138494
(2S,3R,4R,5S,6R)-10-cyano-2,3-dihydroxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
CID 129138534
(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
(2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
CID 129138624
(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
(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
CID 129138682
(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
(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
CID 129138905

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methoxyphenyl)-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-2,3-dihydroxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (CID 129138661) is (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methoxyphenyl)-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-2,3-dihydroxy-6-(4-methoxyphenyl)-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-2,3-dihydroxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is COc1ccc([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-6-(4-methoxyphenyl)-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 NWUFKLOUKLIARG-VRFYTPIESA-N. The full InChI is InChI=1S/C26H25ClN2O5/c1-29(2)24(31)20-21(15-7-5-4-6-8-15)26(16-9-11-18(33-3)12-10-16)25(32,23(20)30)22-19(34-26)13-17(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-6-(4-methoxyphenyl)-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-2,3-dihydroxy-6-(4-methoxyphenyl)-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 480.95 g/mol, XLogP of 3.08, 4 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-2,3-dihydroxy-6-(4-methoxyphenyl)-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 129138661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).