3-benzyl-11-methoxy-18-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10,16-tetraene

C27H31NO3 — CID 21294464

IUPAC3-benzyl-11-methoxy-18-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10,16-tetraene
SMILESCOCC1CC2C=CC13CN(Cc1ccccc1)CCC31c3cccc(OC)c3OC21
InChIInChI=1S/C27H31NO3/c1-29-17-21-15-20-11-12-26(21)18-28(16-19-7-4-3-5-8-19)14-13-27(26)22-9-6-10-23(30-2)24(22)31-25(20)27/h3-12,20-21,25H,13-18H2,1-2H3
InChIKeyUGTFNLSIEACLDM-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.44
Rot. Bonds5

About 3-benzyl-11-methoxy-18-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10,16-tetraene

3-benzyl-11-methoxy-18-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10,16-tetraene (PubChem CID 21294464) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-benzyl-11-methoxy-18-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10,16-tetraene.

Molecular Properties

Compound Name3-benzyl-11-methoxy-18-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10,16-tetraene
PubChem CID21294464
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name3-benzyl-11-methoxy-18-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10,16-tetraene
SMILESCOCC1CC2C=CC13CN(Cc1ccccc1)CCC31c3cccc(OC)c3OC21
InChIInChI=1S/C27H31NO3/c1-29-17-21-15-20-11-12-26(21)18-28(16-19-7-4-3-5-8-19)14-13-27(26)22-9-6-10-23(30-2)24(22)31-25(20)27/h3-12,20-21,25H,13-18H2,1-2H3
InChIKeyUGTFNLSIEACLDM-UHFFFAOYSA-N
XLogP4.44
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-11-methoxy-18-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10,16-tetraene?
The IUPAC name of 3-benzyl-11-methoxy-18-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10,16-tetraene (CID 21294464) is 3-benzyl-11-methoxy-18-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10,16-tetraene.
What is the SMILES notation for 3-benzyl-11-methoxy-18-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10,16-tetraene?
The canonical SMILES for 3-benzyl-11-methoxy-18-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10,16-tetraene is COCC1CC2C=CC13CN(Cc1ccccc1)CCC31c3cccc(OC)c3OC21.
What is the InChIKey of 3-benzyl-11-methoxy-18-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10,16-tetraene?
The InChIKey is UGTFNLSIEACLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-29-17-21-15-20-11-12-26(21)18-28(16-19-7-4-3-5-8-19)14-13-27(26)22-9-6-10-23(30-2)24(22)31-25(20)27/h3-12,20-21,25H,13-18H2,1-2H3.
What are the key properties of 3-benzyl-11-methoxy-18-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10,16-tetraene?
3-benzyl-11-methoxy-18-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10,16-tetraene has a molecular weight of 417.55 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-11-methoxy-18-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10,16-tetraene is sourced from PubChem (CID 21294464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).