anisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane

C29H32N2O5 — CID 144988596

IUPACanisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane
SMILESCC.COc1cc(OC)c2c(c1)OC1C2c2[nH][nH]c(=O)c2[C@H]1c1ccccc1.COc1ccccc1
InChIInChI=1S/C20H18N2O4.C7H8O.C2H6/c1-24-11-8-12(25-2)15-13(9-11)26-19-14(10-6-4-3-5-7-10)17-18(16(15)19)21-22-20(17)23;1-8-7-5-3-2-4-6-7;1-2/h3-9,14,16,19H,1-2H3,(H2,21,22,23);2-6H,1H3;1-2H3/t14-,16?,19?;;/m1../s1
InChIKeyNKLQATAHZYFTEI-WFGYAUQASA-N
MW488.58 g/mol
LogP5.48
Rot. Bonds4

About anisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane

anisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane (PubChem CID 144988596) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is anisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane.

Molecular Properties

Compound Nameanisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane
PubChem CID144988596
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Nameanisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane
SMILESCC.COc1cc(OC)c2c(c1)OC1C2c2[nH][nH]c(=O)c2[C@H]1c1ccccc1.COc1ccccc1
InChIInChI=1S/C20H18N2O4.C7H8O.C2H6/c1-24-11-8-12(25-2)15-13(9-11)26-19-14(10-6-4-3-5-7-10)17-18(16(15)19)21-22-20(17)23;1-8-7-5-3-2-4-6-7;1-2/h3-9,14,16,19H,1-2H3,(H2,21,22,23);2-6H,1H3;1-2H3/t14-,16?,19?;;/m1../s1
InChIKeyNKLQATAHZYFTEI-WFGYAUQASA-N
XLogP5.48
TPSA85.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze anisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of anisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane?
The IUPAC name of anisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane (CID 144988596) is anisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane.
What is the SMILES notation for anisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane?
The canonical SMILES for anisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane is CC.COc1cc(OC)c2c(c1)OC1C2c2[nH][nH]c(=O)c2[C@H]1c1ccccc1.COc1ccccc1.
What is the InChIKey of anisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane?
The InChIKey is NKLQATAHZYFTEI-WFGYAUQASA-N. The full InChI is InChI=1S/C20H18N2O4.C7H8O.C2H6/c1-24-11-8-12(25-2)15-13(9-11)26-19-14(10-6-4-3-5-7-10)17-18(16(15)19)21-22-20(17)23;1-8-7-5-3-2-4-6-7;1-2/h3-9,14,16,19H,1-2H3,(H2,21,22,23);2-6H,1H3;1-2H3/t14-,16?,19?;;/m1../s1.
What are the key properties of anisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane?
anisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane has a molecular weight of 488.58 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;(10R)-3,5-dimethoxy-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one;ethane is sourced from PubChem (CID 144988596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).