(2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one

C31H28N2O4 — CID 160599565

IUPAC(2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one
SMILESCOc1ccc([C@@]23Oc4cc(C)cc(C)c4[C@]2(O)c2nc4n(c(=O)c2[C@H]3c2ccccc2)CCC4)cc1
InChIInChI=1S/C31H28N2O4/c1-18-16-19(2)26-23(17-18)37-31(21-11-13-22(36-3)14-12-21)27(20-8-5-4-6-9-20)25-28(30(26,31)35)32-24-10-7-15-33(24)29(25)34/h4-6,8-9,11-14,16-17,27,35H,7,10,15H2,1-3H3/t27-,30+,31+/m1/s1
InChIKeyREBZSPXGHYVFNF-RDAHNBDFSA-N
MW492.58 g/mol
LogP4.48
Rot. Bonds3

About (2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one

(2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one (PubChem CID 160599565) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is (2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one.

Molecular Properties

Compound Name(2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one
PubChem CID160599565
Molecular FormulaC31H28N2O4
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Name(2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one
SMILESCOc1ccc([C@@]23Oc4cc(C)cc(C)c4[C@]2(O)c2nc4n(c(=O)c2[C@H]3c2ccccc2)CCC4)cc1
InChIInChI=1S/C31H28N2O4/c1-18-16-19(2)26-23(17-18)37-31(21-11-13-22(36-3)14-12-21)27(20-8-5-4-6-9-20)25-28(30(26,31)35)32-24-10-7-15-33(24)29(25)34/h4-6,8-9,11-14,16-17,27,35H,7,10,15H2,1-3H3/t27-,30+,31+/m1/s1
InChIKeyREBZSPXGHYVFNF-RDAHNBDFSA-N
XLogP4.48
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one?
The IUPAC name of (2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one (CID 160599565) is (2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one.
What is the SMILES notation for (2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one?
The canonical SMILES for (2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one is COc1ccc([C@@]23Oc4cc(C)cc(C)c4[C@]2(O)c2nc4n(c(=O)c2[C@H]3c2ccccc2)CCC4)cc1.
What is the InChIKey of (2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one?
The InChIKey is REBZSPXGHYVFNF-RDAHNBDFSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-18-16-19(2)26-23(17-18)37-31(21-11-13-22(36-3)14-12-21)27(20-8-5-4-6-9-20)25-28(30(26,31)35)32-24-10-7-15-33(24)29(25)34/h4-6,8-9,11-14,16-17,27,35H,7,10,15H2,1-3H3/t27-,30+,31+/m1/s1.
What are the key properties of (2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one?
(2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one has a molecular weight of 492.58 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one is sourced from PubChem (CID 160599565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).