[4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate

C38H46N4O8 — CID 22485497

IUPAC[4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate
SMILESCCCC(=O)Oc1c(OC)cc(-c2ccc(N(C)CCN(C)c3ccc(-c4cc(OC)c(OC(=O)CCC)c(OC)c4)nc3)cn2)cc1OC
InChIInChI=1S/C38H46N4O8/c1-9-11-35(43)49-37-31(45-5)19-25(20-32(37)46-6)29-15-13-27(23-39-29)41(3)17-18-42(4)28-14-16-30(40-24-28)26-21-33(47-7)38(34(22-26)48-8)50-36(44)12-10-2/h13-16,19-24H,9-12,17-18H2,1-8H3
InChIKeyINQWJZIGCKRMNR-UHFFFAOYSA-N
MW686.81 g/mol
LogP6.83
Rot. Bonds17

About [4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate

[4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate (PubChem CID 22485497) has the molecular formula C38H46N4O8 and a molecular weight of 686.81 g/mol. Its IUPAC name is [4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate.

Molecular Properties

Compound Name[4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate
PubChem CID22485497
Molecular FormulaC38H46N4O8
Molecular Weight686.81 g/mol
Exact Mass686.33
IUPAC Name[4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate
SMILESCCCC(=O)Oc1c(OC)cc(-c2ccc(N(C)CCN(C)c3ccc(-c4cc(OC)c(OC(=O)CCC)c(OC)c4)nc3)cn2)cc1OC
InChIInChI=1S/C38H46N4O8/c1-9-11-35(43)49-37-31(45-5)19-25(20-32(37)46-6)29-15-13-27(23-39-29)41(3)17-18-42(4)28-14-16-30(40-24-28)26-21-33(47-7)38(34(22-26)48-8)50-36(44)12-10-2/h13-16,19-24H,9-12,17-18H2,1-8H3
InChIKeyINQWJZIGCKRMNR-UHFFFAOYSA-N
XLogP6.83
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate with MolForge

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Launch Full Analysis

Related Compounds

[4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate
CID 22933206
N,N'-bis[6-[3,5-dimethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine
CID 22485489
N,N',2,2-tetramethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine
CID 22485487
N,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine
CID 10234367
6-[5-[2-[[6-(2-carboxy-4-ethoxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-3-ethoxy-2,4-dimethoxybenzoic acid
CID 22485527
N,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid
CID 10234366
N,N'-bis[6-(2,6-dimethoxyphenyl)-3-pyridinyl]-N,N'-dimethylethane-1,2-diamine
CID 22485577
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
2-[2-[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]ethoxy]-2-[[methyl-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]amino]methyl]propane-1,3-disulfonic acid
CID 90685560
N,N'-dimethyl-2-phenylmethoxy-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]propane-1,3-diamine
CID 22485595
[4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate
CID 174384590
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate?
The IUPAC name of [4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate (CID 22485497) is [4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate.
What is the SMILES notation for [4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate?
The canonical SMILES for [4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate is CCCC(=O)Oc1c(OC)cc(-c2ccc(N(C)CCN(C)c3ccc(-c4cc(OC)c(OC(=O)CCC)c(OC)c4)nc3)cn2)cc1OC.
What is the InChIKey of [4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate?
The InChIKey is INQWJZIGCKRMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O8/c1-9-11-35(43)49-37-31(45-5)19-25(20-32(37)46-6)29-15-13-27(23-39-29)41(3)17-18-42(4)28-14-16-30(40-24-28)26-21-33(47-7)38(34(22-26)48-8)50-36(44)12-10-2/h13-16,19-24H,9-12,17-18H2,1-8H3.
What are the key properties of [4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate?
[4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate has a molecular weight of 686.81 g/mol, XLogP of 6.83, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-[[6-(4-butanoyloxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] butanoate is sourced from PubChem (CID 22485497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).