[3-[[methyl-[7-[[(6E)-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalen-2-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate

C37H46N2O7 — CID 11192952

IUPAC[3-[[methyl-[7-[[(6E)-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalen-2-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)CC/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1
InChIInChI=1S/C37H46N2O7/c1-38-37(41)46-31-13-11-12-26(21-31)25-39(2)18-9-7-6-8-10-19-45-30-16-17-32-28(24-30)14-15-29(35(32)40)20-27-22-33(42-3)36(44-5)34(23-27)43-4/h11-13,16-17,20-24H,6-10,14-15,18-19,25H2,1-5H3,(H,38,41)/b29-20+
InChIKeyFMNIEHIAIMPDIG-ZTKZIYFRSA-N
MW630.78 g/mol
LogP7.10
Rot. Bonds16

About [3-[[methyl-[7-[[(6E)-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalen-2-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate

[3-[[methyl-[7-[[(6E)-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalen-2-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate (PubChem CID 11192952) has the molecular formula C37H46N2O7 and a molecular weight of 630.78 g/mol. Its IUPAC name is [3-[[methyl-[7-[[(6E)-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalen-2-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[7-[[(6E)-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalen-2-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate
PubChem CID11192952
Molecular FormulaC37H46N2O7
Molecular Weight630.78 g/mol
Exact Mass630.33
IUPAC Name[3-[[methyl-[7-[[(6E)-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalen-2-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)CC/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1
InChIInChI=1S/C37H46N2O7/c1-38-37(41)46-31-13-11-12-26(21-31)25-39(2)18-9-7-6-8-10-19-45-30-16-17-32-28(24-30)14-15-29(35(32)40)20-27-22-33(42-3)36(44-5)34(23-27)43-4/h11-13,16-17,20-24H,6-10,14-15,18-19,25H2,1-5H3,(H,38,41)/b29-20+
InChIKeyFMNIEHIAIMPDIG-ZTKZIYFRSA-N
XLogP7.10
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.78
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[methyl-[7-[[(6E)-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalen-2-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[methyl-[7-[[(6E)-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalen-2-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate (CID 11192952) is [3-[[methyl-[7-[[(6E)-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalen-2-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[methyl-[7-[[(6E)-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalen-2-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[methyl-[7-[[(6E)-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalen-2-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)CC/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1.
What is the InChIKey of [3-[[methyl-[7-[[(6E)-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalen-2-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate?
The InChIKey is FMNIEHIAIMPDIG-ZTKZIYFRSA-N. The full InChI is InChI=1S/C37H46N2O7/c1-38-37(41)46-31-13-11-12-26(21-31)25-39(2)18-9-7-6-8-10-19-45-30-16-17-32-28(24-30)14-15-29(35(32)40)20-27-22-33(42-3)36(44-5)34(23-27)43-4/h11-13,16-17,20-24H,6-10,14-15,18-19,25H2,1-5H3,(H,38,41)/b29-20+.
What are the key properties of [3-[[methyl-[7-[[(6E)-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalen-2-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate?
[3-[[methyl-[7-[[(6E)-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalen-2-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate has a molecular weight of 630.78 g/mol, XLogP of 7.10, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[7-[[(6E)-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalen-2-yl]oxy]heptyl]amino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 11192952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).