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

C27H27ClN2O4 — CID 129180257

IUPAC(2R,4S,5S,6R)-10-chloro-2-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
SMILESCOc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(OC)C[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C27H27ClN2O4/c1-30(2)25(31)21-15-26(33-4)24-22(14-19(28)16-29-24)34-27(26,18-10-12-20(32-3)13-11-18)23(21)17-8-6-5-7-9-17/h5-14,16,21,23H,15H2,1-4H3/t21-,23+,26+,27-/m0/s1
InChIKeyZAPWUKBZTLYWTO-MMETVNMOSA-N
MW478.98 g/mol
LogP4.77
Rot. Bonds5

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

(2R,4S,5S,6R)-10-chloro-2-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 (PubChem CID 129180257) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is (2R,4S,5S,6R)-10-chloro-2-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.

Molecular Properties

Compound Name(2R,4S,5S,6R)-10-chloro-2-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
PubChem CID129180257
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name(2R,4S,5S,6R)-10-chloro-2-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
SMILESCOc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(OC)C[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C27H27ClN2O4/c1-30(2)25(31)21-15-26(33-4)24-22(14-19(28)16-29-24)34-27(26,18-10-12-20(32-3)13-11-18)23(21)17-8-6-5-7-9-17/h5-14,16,21,23H,15H2,1-4H3/t21-,23+,26+,27-/m0/s1
InChIKeyZAPWUKBZTLYWTO-MMETVNMOSA-N
XLogP4.77
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,4S,5S,6R)-10-chloro-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,6R)-10-chloro-2-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?
The IUPAC name of (2R,4S,5S,6R)-10-chloro-2-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 129180257) is (2R,4S,5S,6R)-10-chloro-2-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.
What is the SMILES notation for (2R,4S,5S,6R)-10-chloro-2-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?
The canonical SMILES for (2R,4S,5S,6R)-10-chloro-2-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 is COc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(OC)C[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1.
What is the InChIKey of (2R,4S,5S,6R)-10-chloro-2-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?
The InChIKey is ZAPWUKBZTLYWTO-MMETVNMOSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-30(2)25(31)21-15-26(33-4)24-22(14-19(28)16-29-24)34-27(26,18-10-12-20(32-3)13-11-18)23(21)17-8-6-5-7-9-17/h5-14,16,21,23H,15H2,1-4H3/t21-,23+,26+,27-/m0/s1.
What are the key properties of (2R,4S,5S,6R)-10-chloro-2-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?
(2R,4S,5S,6R)-10-chloro-2-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 has a molecular weight of 478.98 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,6R)-10-chloro-2-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 is sourced from PubChem (CID 129180257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).