2-[11-(3,4-dimethoxyphenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol

C25H23N3O4 — CID 3269211

IUPAC2-[11-(3,4-dimethoxyphenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol
SMILES[H]/N=c1/c2c(ncn1CCO)Oc1c(ccc3ccccc13)C2c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H23N3O4/c1-30-19-10-8-16(13-20(19)31-2)21-18-9-7-15-5-3-4-6-17(15)23(18)32-25-22(21)24(26)28(11-12-29)14-27-25/h3-10,13-14,21,26,29H,11-12H2,1-2H3/b26-24-
InChIKeyIQKLXXPMDIELJF-LCUIJRPUSA-N
MW429.48 g/mol
LogP3.81
Rot. Bonds5

About 2-[11-(3,4-dimethoxyphenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol

2-[11-(3,4-dimethoxyphenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol (PubChem CID 3269211) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[11-(3,4-dimethoxyphenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol.

Molecular Properties

Compound Name2-[11-(3,4-dimethoxyphenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol
PubChem CID3269211
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name2-[11-(3,4-dimethoxyphenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol
SMILES[H]/N=c1/c2c(ncn1CCO)Oc1c(ccc3ccccc13)C2c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H23N3O4/c1-30-19-10-8-16(13-20(19)31-2)21-18-9-7-15-5-3-4-6-17(15)23(18)32-25-22(21)24(26)28(11-12-29)14-27-25/h3-10,13-14,21,26,29H,11-12H2,1-2H3/b26-24-
InChIKeyIQKLXXPMDIELJF-LCUIJRPUSA-N
XLogP3.81
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[11-(3,4-dimethoxyphenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-(3,4-dimethoxyphenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol?
The IUPAC name of 2-[11-(3,4-dimethoxyphenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol (CID 3269211) is 2-[11-(3,4-dimethoxyphenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol.
What is the SMILES notation for 2-[11-(3,4-dimethoxyphenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol?
The canonical SMILES for 2-[11-(3,4-dimethoxyphenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol is [H]/N=c1/c2c(ncn1CCO)Oc1c(ccc3ccccc13)C2c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[11-(3,4-dimethoxyphenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol?
The InChIKey is IQKLXXPMDIELJF-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-30-19-10-8-16(13-20(19)31-2)21-18-9-7-15-5-3-4-6-17(15)23(18)32-25-22(21)24(26)28(11-12-29)14-27-25/h3-10,13-14,21,26,29H,11-12H2,1-2H3/b26-24-.
What are the key properties of 2-[11-(3,4-dimethoxyphenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol?
2-[11-(3,4-dimethoxyphenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol has a molecular weight of 429.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(3,4-dimethoxyphenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol is sourced from PubChem (CID 3269211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).