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

C27H27BrN2O6 — CID 129138441

IUPAC(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C27H27BrN2O6/c1-30(2)25(32)20-21(15-8-6-5-7-9-15)27(16-10-12-17(28)13-11-16)26(33,23(20)31)22-18(36-27)14-19(34-3)29-24(22)35-4/h5-14,20-21,23,31,33H,1-4H3/t20-,21-,23-,26+,27+/m1/s1
InChIKeyCGRBJGYYSFUMSO-WFINZZCUSA-N
MW555.43 g/mol
LogP3.20
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 129138441) has the molecular formula C27H27BrN2O6 and a molecular weight of 555.43 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID129138441
Molecular FormulaC27H27BrN2O6
Molecular Weight555.43 g/mol
Exact Mass554.11
IUPAC Name(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C27H27BrN2O6/c1-30(2)25(32)20-21(15-8-6-5-7-9-15)27(16-10-12-17(28)13-11-16)26(33,23(20)31)22-18(36-27)14-19(34-3)29-24(22)35-4/h5-14,20-21,23,31,33H,1-4H3/t20-,21-,23-,26+,27+/m1/s1
InChIKeyCGRBJGYYSFUMSO-WFINZZCUSA-N
XLogP3.20
TPSA101.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (CID 129138441) is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.
What is the SMILES notation for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The canonical SMILES for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is COc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is CGRBJGYYSFUMSO-WFINZZCUSA-N. The full InChI is InChI=1S/C27H27BrN2O6/c1-30(2)25(32)20-21(15-8-6-5-7-9-15)27(16-10-12-17(28)13-11-16)26(33,23(20)31)22-18(36-27)14-19(34-3)29-24(22)35-4/h5-14,20-21,23,31,33H,1-4H3/t20-,21-,23-,26+,27+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 555.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 129138441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).