(1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one

C28H26N2O6 — CID 129137015

IUPAC(1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(CO)c2[nH][nH]c(=O)c2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C28H26N2O6/c1-33-18-11-9-17(10-12-18)28-23(16-7-5-4-6-8-16)22-25(29-30-26(22)32)27(28,15-31)24-20(35-3)13-19(34-2)14-21(24)36-28/h4-14,23,31H,15H2,1-3H3,(H2,29,30,32)/t23-,27-,28+/m1/s1
InChIKeyIUEHYWSKLCQRNM-QPVYNBJUSA-N
MW486.52 g/mol
LogP3.44
Rot. Bonds6

About (1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one

(1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one (PubChem CID 129137015) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is (1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one.

Molecular Properties

Compound Name(1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one
PubChem CID129137015
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name(1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(CO)c2[nH][nH]c(=O)c2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C28H26N2O6/c1-33-18-11-9-17(10-12-18)28-23(16-7-5-4-6-8-16)22-25(29-30-26(22)32)27(28,15-31)24-20(35-3)13-19(34-2)14-21(24)36-28/h4-14,23,31H,15H2,1-3H3,(H2,29,30,32)/t23-,27-,28+/m1/s1
InChIKeyIUEHYWSKLCQRNM-QPVYNBJUSA-N
XLogP3.44
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one?
The IUPAC name of (1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one (CID 129137015) is (1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one.
What is the SMILES notation for (1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one?
The canonical SMILES for (1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one is COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(CO)c2[nH][nH]c(=O)c2[C@H]3c2ccccc2)cc1.
What is the InChIKey of (1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one?
The InChIKey is IUEHYWSKLCQRNM-QPVYNBJUSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-33-18-11-9-17(10-12-18)28-23(16-7-5-4-6-8-16)22-25(29-30-26(22)32)27(28,15-31)24-20(35-3)13-19(34-2)14-21(24)36-28/h4-14,23,31H,15H2,1-3H3,(H2,29,30,32)/t23-,27-,28+/m1/s1.
What are the key properties of (1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one?
(1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one has a molecular weight of 486.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one is sourced from PubChem (CID 129137015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).