15-benzyl-18-(3,4-dimethoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine

C30H25N3O3 — CID 3896772

IUPAC15-benzyl-18-(3,4-dimethoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
SMILES[H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1ccc3ccccc3c1C2c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H25N3O3/c1-34-23-14-13-21(16-25(23)35-2)26-27-22-11-7-6-10-20(22)12-15-24(27)36-30-28(26)29(31)33(18-32-30)17-19-8-4-3-5-9-19/h3-16,18,26,31H,17H2,1-2H3/b31-29-
InChIKeyWOTMKIHKBBMCBV-YCNYHXFESA-N
MW475.55 g/mol
LogP5.87
Rot. Bonds5

About 15-benzyl-18-(3,4-dimethoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine

15-benzyl-18-(3,4-dimethoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (PubChem CID 3896772) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 15-benzyl-18-(3,4-dimethoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine.

Molecular Properties

Compound Name15-benzyl-18-(3,4-dimethoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
PubChem CID3896772
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name15-benzyl-18-(3,4-dimethoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
SMILES[H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1ccc3ccccc3c1C2c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H25N3O3/c1-34-23-14-13-21(16-25(23)35-2)26-27-22-11-7-6-10-20(22)12-15-24(27)36-30-28(26)29(31)33(18-32-30)17-19-8-4-3-5-9-19/h3-16,18,26,31H,17H2,1-2H3/b31-29-
InChIKeyWOTMKIHKBBMCBV-YCNYHXFESA-N
XLogP5.87
TPSA69.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 15-benzyl-18-(3,4-dimethoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-benzyl-18-(3,4-dimethoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The IUPAC name of 15-benzyl-18-(3,4-dimethoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (CID 3896772) is 15-benzyl-18-(3,4-dimethoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine.
What is the SMILES notation for 15-benzyl-18-(3,4-dimethoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The canonical SMILES for 15-benzyl-18-(3,4-dimethoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine is [H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1ccc3ccccc3c1C2c1ccc(OC)c(OC)c1.
What is the InChIKey of 15-benzyl-18-(3,4-dimethoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The InChIKey is WOTMKIHKBBMCBV-YCNYHXFESA-N. The full InChI is InChI=1S/C30H25N3O3/c1-34-23-14-13-21(16-25(23)35-2)26-27-22-11-7-6-10-20(22)12-15-24(27)36-30-28(26)29(31)33(18-32-30)17-19-8-4-3-5-9-19/h3-16,18,26,31H,17H2,1-2H3/b31-29-.
What are the key properties of 15-benzyl-18-(3,4-dimethoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
15-benzyl-18-(3,4-dimethoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine has a molecular weight of 475.55 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-benzyl-18-(3,4-dimethoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine is sourced from PubChem (CID 3896772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).