N,N-dimethyl-2-[[11-(3,4,5-trimethoxyphenyl)-12H-pyrido[3,4-c][1,9]phenanthrolin-6-yl]oxy]ethanamine

C28H30N4O4 — CID 134562182

IUPACN,N-dimethyl-2-[[11-(3,4,5-trimethoxyphenyl)-12H-pyrido[3,4-c][1,9]phenanthrolin-6-yl]oxy]ethanamine
SMILESCOc1cc(N2Cc3cnccc3-c3cc(OCCN(C)C)c4ccncc4c32)cc(OC)c1OC
InChIInChI=1S/C28H30N4O4/c1-31(2)10-11-36-24-14-22-20-6-8-29-15-18(20)17-32(27(22)23-16-30-9-7-21(23)24)19-12-25(33-3)28(35-5)26(13-19)34-4/h6-9,12-16H,10-11,17H2,1-5H3
InChIKeyLJASHRXGGHMMBF-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.91
Rot. Bonds8

About N,N-dimethyl-2-[[11-(3,4,5-trimethoxyphenyl)-12H-pyrido[3,4-c][1,9]phenanthrolin-6-yl]oxy]ethanamine

N,N-dimethyl-2-[[11-(3,4,5-trimethoxyphenyl)-12H-pyrido[3,4-c][1,9]phenanthrolin-6-yl]oxy]ethanamine (PubChem CID 134562182) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is N,N-dimethyl-2-[[11-(3,4,5-trimethoxyphenyl)-12H-pyrido[3,4-c][1,9]phenanthrolin-6-yl]oxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[[11-(3,4,5-trimethoxyphenyl)-12H-pyrido[3,4-c][1,9]phenanthrolin-6-yl]oxy]ethanamine
PubChem CID134562182
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC NameN,N-dimethyl-2-[[11-(3,4,5-trimethoxyphenyl)-12H-pyrido[3,4-c][1,9]phenanthrolin-6-yl]oxy]ethanamine
SMILESCOc1cc(N2Cc3cnccc3-c3cc(OCCN(C)C)c4ccncc4c32)cc(OC)c1OC
InChIInChI=1S/C28H30N4O4/c1-31(2)10-11-36-24-14-22-20-6-8-29-15-18(20)17-32(27(22)23-16-30-9-7-21(23)24)19-12-25(33-3)28(35-5)26(13-19)34-4/h6-9,12-16H,10-11,17H2,1-5H3
InChIKeyLJASHRXGGHMMBF-UHFFFAOYSA-N
XLogP4.91
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[11-(3,4,5-trimethoxyphenyl)-12H-pyrido[3,4-c][1,9]phenanthrolin-6-yl]oxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[[11-(3,4,5-trimethoxyphenyl)-12H-pyrido[3,4-c][1,9]phenanthrolin-6-yl]oxy]ethanamine (CID 134562182) is N,N-dimethyl-2-[[11-(3,4,5-trimethoxyphenyl)-12H-pyrido[3,4-c][1,9]phenanthrolin-6-yl]oxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[[11-(3,4,5-trimethoxyphenyl)-12H-pyrido[3,4-c][1,9]phenanthrolin-6-yl]oxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[[11-(3,4,5-trimethoxyphenyl)-12H-pyrido[3,4-c][1,9]phenanthrolin-6-yl]oxy]ethanamine is COc1cc(N2Cc3cnccc3-c3cc(OCCN(C)C)c4ccncc4c32)cc(OC)c1OC.
What is the InChIKey of N,N-dimethyl-2-[[11-(3,4,5-trimethoxyphenyl)-12H-pyrido[3,4-c][1,9]phenanthrolin-6-yl]oxy]ethanamine?
The InChIKey is LJASHRXGGHMMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-31(2)10-11-36-24-14-22-20-6-8-29-15-18(20)17-32(27(22)23-16-30-9-7-21(23)24)19-12-25(33-3)28(35-5)26(13-19)34-4/h6-9,12-16H,10-11,17H2,1-5H3.
What are the key properties of N,N-dimethyl-2-[[11-(3,4,5-trimethoxyphenyl)-12H-pyrido[3,4-c][1,9]phenanthrolin-6-yl]oxy]ethanamine?
N,N-dimethyl-2-[[11-(3,4,5-trimethoxyphenyl)-12H-pyrido[3,4-c][1,9]phenanthrolin-6-yl]oxy]ethanamine has a molecular weight of 486.57 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[11-(3,4,5-trimethoxyphenyl)-12H-pyrido[3,4-c][1,9]phenanthrolin-6-yl]oxy]ethanamine is sourced from PubChem (CID 134562182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).